(3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

C17H17F3N2 — CID 123156014

IUPAC(3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESFc1cc(F)c([C@H]2CNC[C@@H]2NCc2ccccc2)cc1F
InChIInChI=1S/C17H17F3N2/c18-14-7-16(20)15(19)6-12(14)13-9-21-10-17(13)22-8-11-4-2-1-3-5-11/h1-7,13,17,21-22H,8-10H2/t13-,17+/m1/s1
InChIKeyJKOWCXVJPFNDRX-DYVFJYSZSA-N
MW306.33 g/mol
LogP2.95
Rot. Bonds4

About (3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

(3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 123156014) has the molecular formula C17H17F3N2 and a molecular weight of 306.33 g/mol. Its IUPAC name is (3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
PubChem CID123156014
Molecular FormulaC17H17F3N2
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC Name(3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESFc1cc(F)c([C@H]2CNC[C@@H]2NCc2ccccc2)cc1F
InChIInChI=1S/C17H17F3N2/c18-14-7-16(20)15(19)6-12(14)13-9-21-10-17(13)22-8-11-4-2-1-3-5-11/h1-7,13,17,21-22H,8-10H2/t13-,17+/m1/s1
InChIKeyJKOWCXVJPFNDRX-DYVFJYSZSA-N
XLogP2.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 67133827
(3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine
CID 67249530
(3S,4R)-N-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine
CID 67248054
benzyl N-[(4R)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
CID 70324406
N-benzyl-2-(4-fluorophenyl)cyclopropan-1-amine
CID 90204582
trans-(1R,2S)-N-[(4-fluorophenyl)methyl]-2-phenylcyclopropan-1-amine
CID 46869734
N-benzyl-5-methylazepan-4-amine
CID 174634749
N-benzyl-2-fluoro-3-(phenylmethoxymethyl)cyclobutan-1-amine
CID 57425834
N-benzylbicyclo[4.1.0]hepta-1,3,5-trien-7-amine
CID 68819866
(2S,3R)-N-benzyl-2-phenylpyrrolidin-3-amine
CID 11499795
2-[(1R,2S)-2-(benzylamino)cyclopropyl]acetic acid
CID 102492755
trans-(1S,2R)-N-benzyl-2-tert-butylcyclopropan-1-amine
CID 174043100

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (CID 123156014) is (3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is Fc1cc(F)c([C@H]2CNC[C@@H]2NCc2ccccc2)cc1F.
What is the InChIKey of (3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
The InChIKey is JKOWCXVJPFNDRX-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H17F3N2/c18-14-7-16(20)15(19)6-12(14)13-9-21-10-17(13)22-8-11-4-2-1-3-5-11/h1-7,13,17,21-22H,8-10H2/t13-,17+/m1/s1.
What are the key properties of (3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine?
(3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine has a molecular weight of 306.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 123156014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).