1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide

C76H86BrF12N9O9S3 — CID 157256120

IUPAC1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](N)=O.COc1cccnc1C=N[S@@](=O)C(C)(C)C.COc1cccnc1C=O.COc1cccnc1[C@@H](C[S@@](=O)C(C)(C)C)c1ccc(C(F)(F)F)cc1.COc1cccnc1[C@@H](N)c1ccc(C(F)(F)F)cc1.COc1cccnc1[C@@H](N)c1ccc(C(F)(F)F)cc1.FC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C19H22F3NO2S.2C14H13F3N2O.C11H16N2O2S.C7H4BrF3.C7H7NO2.C4H11NOS/c1-18(2,3)26(24)12-15(17-16(25-4)6-5-11-23-17)13-7-9-14(10-8-13)19(20,21)22;2*1-20-11-3-2-8-19-13(11)12(18)9-4-6-10(7-5-9)14(15,16)17;1-11(2,3)16(14)13-8-9-10(15-4)6-5-7-12-9;8-6-3-1-5(2-4-6)7(9,10)11;1-10-7-3-2-4-8-6(7)5-9;1-4(2,3)7(5)6/h5-11,15H,12H2,1-4H3;2*2-8,12H,18H2,1H3;5-8H,1-4H3;1-4H;2-5H,1H3;5H2,1-3H3/t15-,26+;2*12-;16-;;;7-/m0000..0/s1
InChIKeyAWXJHJWVLGQMKF-NGUUFUNLSA-N
MW1673.66 g/mol
LogP17.85
Rot. Bonds16

About 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide

1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide (PubChem CID 157256120) has the molecular formula C76H86BrF12N9O9S3 and a molecular weight of 1673.66 g/mol. Its IUPAC name is 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide
PubChem CID157256120
Molecular FormulaC76H86BrF12N9O9S3
Molecular Weight1673.66 g/mol
Exact Mass1671.47
IUPAC Name1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](N)=O.COc1cccnc1C=N[S@@](=O)C(C)(C)C.COc1cccnc1C=O.COc1cccnc1[C@@H](C[S@@](=O)C(C)(C)C)c1ccc(C(F)(F)F)cc1.COc1cccnc1[C@@H](N)c1ccc(C(F)(F)F)cc1.COc1cccnc1[C@@H](N)c1ccc(C(F)(F)F)cc1.FC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C19H22F3NO2S.2C14H13F3N2O.C11H16N2O2S.C7H4BrF3.C7H7NO2.C4H11NOS/c1-18(2,3)26(24)12-15(17-16(25-4)6-5-11-23-17)13-7-9-14(10-8-13)19(20,21)22;2*1-20-11-3-2-8-19-13(11)12(18)9-4-6-10(7-5-9)14(15,16)17;1-11(2,3)16(14)13-8-9-10(15-4)6-5-7-12-9;8-6-3-1-5(2-4-6)7(9,10)11;1-10-7-3-2-4-8-6(7)5-9;1-4(2,3)7(5)6/h5-11,15H,12H2,1-4H3;2*2-8,12H,18H2,1H3;5-8H,1-4H3;1-4H;2-5H,1H3;5H2,1-3H3/t15-,26+;2*12-;16-;;;7-/m0000..0/s1
InChIKeyAWXJHJWVLGQMKF-NGUUFUNLSA-N
XLogP17.85
TPSA269.30 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.66
LogP ≤ 517.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride
CID 158921806
3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;dihydrochloride
CID 159098649
(4-bromophenyl)-(3-methoxy-2-pyridinyl)methanamine
CID 114053803
(S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine
CID 71144422
2,2-difluoro-1-(3-methoxy-2-pyridinyl)propan-1-amine
CID 130650453
2-(2-methoxyphenoxy)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 117244544
(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine
CID 71144280
(R)-N-[[2-methoxy-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530942
(3-bromo-4-methylphenyl)-(3-methoxy-2-pyridinyl)methanamine
CID 114054024
1-(3-methoxy-2-pyridinyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 114054015
(2S)-2-bromo-2-(3-methoxy-2-pyridinyl)acetaldehyde
CID 146197520
(S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide
CID 157472954

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide?
The IUPAC name of 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide (CID 157256120) is 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide?
The canonical SMILES for 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](N)=O.COc1cccnc1C=N[S@@](=O)C(C)(C)C.COc1cccnc1C=O.COc1cccnc1[C@@H](C[S@@](=O)C(C)(C)C)c1ccc(C(F)(F)F)cc1.COc1cccnc1[C@@H](N)c1ccc(C(F)(F)F)cc1.COc1cccnc1[C@@H](N)c1ccc(C(F)(F)F)cc1.FC(F)(F)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide?
The InChIKey is AWXJHJWVLGQMKF-NGUUFUNLSA-N. The full InChI is InChI=1S/C19H22F3NO2S.2C14H13F3N2O.C11H16N2O2S.C7H4BrF3.C7H7NO2.C4H11NOS/c1-18(2,3)26(24)12-15(17-16(25-4)6-5-11-23-17)13-7-9-14(10-8-13)19(20,21)22;2*1-20-11-3-2-8-19-13(11)12(18)9-4-6-10(7-5-9)14(15,16)17;1-11(2,3)16(14)13-8-9-10(15-4)6-5-7-12-9;8-6-3-1-5(2-4-6)7(9,10)11;1-10-7-3-2-4-8-6(7)5-9;1-4(2,3)7(5)6/h5-11,15H,12H2,1-4H3;2*2-8,12H,18H2,1H3;5-8H,1-4H3;1-4H;2-5H,1H3;5H2,1-3H3/t15-,26+;2*12-;16-;;;7-/m0000..0/s1.
What are the key properties of 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide?
1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide has a molecular weight of 1673.66 g/mol, XLogP of 17.85, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 157256120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).