(3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine

C17H18F2N2 — CID 67249530

IUPAC(3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine
SMILESFc1ccc([C@@H]2CNC[C@H]2NCc2ccccc2)cc1F
InChIInChI=1S/C17H18F2N2/c18-15-7-6-13(8-16(15)19)14-10-20-11-17(14)21-9-12-4-2-1-3-5-12/h1-8,14,17,20-21H,9-11H2/t14-,17+/m0/s1
InChIKeyNIDMHTYRCHNPQN-WMLDXEAASA-N
MW288.34 g/mol
LogP2.81
Rot. Bonds4

About (3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine

(3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine (PubChem CID 67249530) has the molecular formula C17H18F2N2 and a molecular weight of 288.34 g/mol. Its IUPAC name is (3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine
PubChem CID67249530
Molecular FormulaC17H18F2N2
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine
SMILESFc1ccc([C@@H]2CNC[C@H]2NCc2ccccc2)cc1F
InChIInChI=1S/C17H18F2N2/c18-15-7-6-13(8-16(15)19)14-10-20-11-17(14)21-9-12-4-2-1-3-5-12/h1-8,14,17,20-21H,9-11H2/t14-,17+/m0/s1
InChIKeyNIDMHTYRCHNPQN-WMLDXEAASA-N
XLogP2.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine
CID 67248054
N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 67133827
(3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 123156014
N-benzyl-2-(4-fluorophenyl)cyclopropan-1-amine
CID 90204582
N,N-bis[[4-[[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]methyl]phenyl]methyl]pyrrolidin-3-amine
CID 170561866
tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 123677655
benzyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 123672506
[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123621507
trans-(1R,2S)-N-[(4-fluorophenyl)methyl]-2-phenylcyclopropan-1-amine
CID 46869734
(3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 46215955
N-benzyl-5-methylazepan-4-amine
CID 174634749
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine
CID 164612822

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine (CID 67249530) is (3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine is Fc1ccc([C@@H]2CNC[C@H]2NCc2ccccc2)cc1F.
What is the InChIKey of (3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine?
The InChIKey is NIDMHTYRCHNPQN-WMLDXEAASA-N. The full InChI is InChI=1S/C17H18F2N2/c18-15-7-6-13(8-16(15)19)14-10-20-11-17(14)21-9-12-4-2-1-3-5-12/h1-8,14,17,20-21H,9-11H2/t14-,17+/m0/s1.
What are the key properties of (3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine?
(3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine has a molecular weight of 288.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 67249530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).