(1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine

C21H19BrF3N — CID 149063345

IUPAC(1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(Br)cc2F)N1CC(F)F
InChIInChI=1S/C21H19BrF3N/c1-12-8-17-15-5-3-2-4-13(15)9-18(17)21(26(12)11-20(24)25)16-7-6-14(22)10-19(16)23/h2-7,10,12,20-21H,8-9,11H2,1H3/t12-,21-/m1/s1
InChIKeyQMGVSXVUEPTCSZ-XUSGNXJCSA-N
MW422.29 g/mol
LogP6.00
Rot. Bonds3

About (1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine

(1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine (PubChem CID 149063345) has the molecular formula C21H19BrF3N and a molecular weight of 422.29 g/mol. Its IUPAC name is (1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine.

Molecular Properties

Compound Name(1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
PubChem CID149063345
Molecular FormulaC21H19BrF3N
Molecular Weight422.29 g/mol
Exact Mass421.07
IUPAC Name(1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(Br)cc2F)N1CC(F)F
InChIInChI=1S/C21H19BrF3N/c1-12-8-17-15-5-3-2-4-13(15)9-18(17)21(26(12)11-20(24)25)16-7-6-14(22)10-19(16)23/h2-7,10,12,20-21H,8-9,11H2,1H3/t12-,21-/m1/s1
InChIKeyQMGVSXVUEPTCSZ-XUSGNXJCSA-N
XLogP6.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.29
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N,N-dimethyl-3-(4'-bromophenyl)-1-indanamine
CID 182582
Phenethylamine, N-(p-bromobenzyl)-N,alpha-dimethyl-, hydrochloride, (+)-
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(R)-5-Bromo-1-methyl-2-tritylisoindoline
CID 53897714
N-benzyl-1-(4-bromophenyl)-2-fluoro-N-methylethanamine
CID 177853340
(2Z)-2-(4-bromophenyl)-N,N-dimethyl-1-phenyl-2-[3-phenyl-2-(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]ethanamine
CID 178338256
1-[(4-Bromophenyl)methyl]-2-(4-fluorophenyl)pyrrolidine
CID 20895911
N-[[4-[4-[(4-bromophenyl)-fluoromethyl]phenyl]phenyl]methyl]-N-methylprop-2-en-1-amine
CID 18434093
6-Bromo-4-fluoro-2-trityl-1,3-dihydroisoindole
CID 18629364
1-Benzyl-4-(4-bromo-2,5-difluorophenyl)-2,3-dihydropyrrole
CID 19915206
1-[2-(4-bromo-3-fluorophenyl)phenyl]-N,N-dimethylmethanamine
CID 24774457
5-bromo-N-ethyl-4-fluoro-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 58614016
1-[1-[4-(4-Bromo-3,5-difluorophenyl)phenyl]ethyl]pyrrolidine
CID 60046861

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The IUPAC name of (1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine (CID 149063345) is (1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine.
What is the SMILES notation for (1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The canonical SMILES for (1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(Br)cc2F)N1CC(F)F.
What is the InChIKey of (1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
The InChIKey is QMGVSXVUEPTCSZ-XUSGNXJCSA-N. The full InChI is InChI=1S/C21H19BrF3N/c1-12-8-17-15-5-3-2-4-13(15)9-18(17)21(26(12)11-20(24)25)16-7-6-14(22)10-19(16)23/h2-7,10,12,20-21H,8-9,11H2,1H3/t12-,21-/m1/s1.
What are the key properties of (1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine?
(1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine has a molecular weight of 422.29 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine is sourced from PubChem (CID 149063345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).