(S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride

C22H29ClF6N2O3S — CID 157229998

IUPAC(S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
SMILESC[C@H](N)c1cccc(OC(F)(F)F)c1.C[C@H](N[S@@](=O)C(C)(C)C)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C13H18F3NO2S.C9H10F3NO.ClH/c1-9(17-20(18)12(2,3)4)10-6-5-7-11(8-10)19-13(14,15)16;1-6(13)7-3-2-4-8(5-7)14-9(10,11)12;/h5-9,17H,1-4H3;2-6H,13H2,1H3;1H/t9-,20-;6-;/m00./s1
InChIKeyKHAHKLZKZAGXSK-VRYASZJYSA-N
MW550.99 g/mol
LogP6.72
Rot. Bonds6

About (S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride

(S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride (PubChem CID 157229998) has the molecular formula C22H29ClF6N2O3S and a molecular weight of 550.99 g/mol. Its IUPAC name is (S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
PubChem CID157229998
Molecular FormulaC22H29ClF6N2O3S
Molecular Weight550.99 g/mol
Exact Mass550.15
IUPAC Name(S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
SMILESC[C@H](N)c1cccc(OC(F)(F)F)c1.C[C@H](N[S@@](=O)C(C)(C)C)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C13H18F3NO2S.C9H10F3NO.ClH/c1-9(17-20(18)12(2,3)4)10-6-5-7-11(8-10)19-13(14,15)16;1-6(13)7-3-2-4-8(5-7)14-9(10,11)12;/h5-9,17H,1-4H3;2-6H,13H2,1H3;1H/t9-,20-;6-;/m00./s1
InChIKeyKHAHKLZKZAGXSK-VRYASZJYSA-N
XLogP6.72
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.99
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride with MolForge

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Related Compounds

N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139414582
(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139414588
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536135
methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 168802536
(1R)-2,2,2-trideuterio-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 156699931
2-methoxy-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-amine
CID 79197999
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777
(3S)-3-amino-2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 171249837
(S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide
CID 67510383
3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione
CID 167904447
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171161785

Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride?
The IUPAC name of (S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride (CID 157229998) is (S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for (S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride?
The canonical SMILES for (S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride is C[C@H](N)c1cccc(OC(F)(F)F)c1.C[C@H](N[S@@](=O)C(C)(C)C)c1cccc(OC(F)(F)F)c1.Cl.
What is the InChIKey of (S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride?
The InChIKey is KHAHKLZKZAGXSK-VRYASZJYSA-N. The full InChI is InChI=1S/C13H18F3NO2S.C9H10F3NO.ClH/c1-9(17-20(18)12(2,3)4)10-6-5-7-11(8-10)19-13(14,15)16;1-6(13)7-3-2-4-8(5-7)14-9(10,11)12;/h5-9,17H,1-4H3;2-6H,13H2,1H3;1H/t9-,20-;6-;/m00./s1.
What are the key properties of (S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride?
(S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride has a molecular weight of 550.99 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 157229998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).