5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde

C31H39Br2F5N2O4 — CID 164948900

IUPAC5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
SMILESCC(CCC(=O)c1ccc(F)cc1Br)NC(=O)OC(C)(C)C.CC1CCC(c2ccc(F)cc2Br)=N1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C16H21BrFNO3.C11H11BrFN.C2HF3O.C2H6/c1-10(19-15(21)22-16(2,3)4)5-8-14(20)12-7-6-11(18)9-13(12)17;1-7-2-5-11(14-7)9-4-3-8(13)6-10(9)12;3-2(4,5)1-6;1-2/h6-7,9-10H,5,8H2,1-4H3,(H,19,21);3-4,6-7H,2,5H2,1H3;1H;1-2H3/i;;;1D
InChIKeyAGHKLJRSAYZYPE-PBJKEDEQSA-N
MW759.47 g/mol
LogP9.80
Rot. Bonds6

About 5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde

5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 164948900) has the molecular formula C31H39Br2F5N2O4 and a molecular weight of 759.47 g/mol. Its IUPAC name is 5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
PubChem CID164948900
Molecular FormulaC31H39Br2F5N2O4
Molecular Weight759.47 g/mol
Exact Mass757.13
IUPAC Name5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
SMILESCC(CCC(=O)c1ccc(F)cc1Br)NC(=O)OC(C)(C)C.CC1CCC(c2ccc(F)cc2Br)=N1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C16H21BrFNO3.C11H11BrFN.C2HF3O.C2H6/c1-10(19-15(21)22-16(2,3)4)5-8-14(20)12-7-6-11(18)9-13(12)17;1-7-2-5-11(14-7)9-4-3-8(13)6-10(9)12;3-2(4,5)1-6;1-2/h6-7,9-10H,5,8H2,1-4H3,(H,19,21);3-4,6-7H,2,5H2,1H3;1H;1-2H3/i;;;1D
InChIKeyAGHKLJRSAYZYPE-PBJKEDEQSA-N
XLogP9.80
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.47
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(4-fluoro-2-methylphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methylphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde
CID 165045342
tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde
CID 165099086
tert-butyl N-[4-(4-fluoro-2-methoxyphenyl)-4-oxobutyl]carbamate;deuterioethane;5-(4-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-pyrrole;2,2,2-trifluoroacetaldehyde
CID 164998600
CID 165109505
CID 165109505
tert-butyl N-[5-(4-fluoro-2-methoxyphenyl)-5-oxopentan-2-yl]carbamate;tert-butyl 2-methyl-5-oxopyrrolidine-1-carboxylate;4-fluoro-1-iodo-2-methoxybenzene;oxolane
CID 165074319
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225
tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate
CID 166775930
tert-butyl N-[5-(4-fluorophenyl)-2-methyl-5-oxopentan-2-yl]carbamate;deuterioethane;5-(4-fluorophenyl)-2,2-dimethyl-3,4-dihydropyrrole;2,2,2-trifluoroacetaldehyde
CID 165017198
CID 158609307
CID 158609307
methyl 4-fluoro-2-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoate
CID 175760686
tert-butyl N-[(2S)-4-[5-fluoro-2-(2-hydroxyethoxy)phenyl]butan-2-yl]carbamate
CID 58242120
3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103846095

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 164948900) is 5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde is CC(CCC(=O)c1ccc(F)cc1Br)NC(=O)OC(C)(C)C.CC1CCC(c2ccc(F)cc2Br)=N1.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of 5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?
The InChIKey is AGHKLJRSAYZYPE-PBJKEDEQSA-N. The full InChI is InChI=1S/C16H21BrFNO3.C11H11BrFN.C2HF3O.C2H6/c1-10(19-15(21)22-16(2,3)4)5-8-14(20)12-7-6-11(18)9-13(12)17;1-7-2-5-11(14-7)9-4-3-8(13)6-10(9)12;3-2(4,5)1-6;1-2/h6-7,9-10H,5,8H2,1-4H3,(H,19,21);3-4,6-7H,2,5H2,1H3;1H;1-2H3/i;;;1D.
What are the key properties of 5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?
5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 759.47 g/mol, XLogP of 9.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;tert-butyl N-[5-(2-bromo-4-fluorophenyl)-5-oxopentan-2-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 164948900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).