(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine

C17H18ClFN2 — CID 120770008

IUPAC(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2cc(Cl)ccc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C17H18ClFN2/c18-14-6-7-16(19)13(8-14)9-21-10-15(17(20)11-21)12-4-2-1-3-5-12/h1-8,15,17H,9-11,20H2/t15-,17+/m0/s1
InChIKeyWWFBVKXWJNSENK-DOTOQJQBSA-N
MW304.80 g/mol
LogP3.41
Rot. Bonds3

About (3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120770008) has the molecular formula C17H18ClFN2 and a molecular weight of 304.80 g/mol. Its IUPAC name is (3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120770008
Molecular FormulaC17H18ClFN2
Molecular Weight304.80 g/mol
Exact Mass304.11
IUPAC Name(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2cc(Cl)ccc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C17H18ClFN2/c18-14-6-7-16(19)13(8-14)9-21-10-15(17(20)11-21)12-4-2-1-3-5-12/h1-8,15,17H,9-11,20H2/t15-,17+/m0/s1
InChIKeyWWFBVKXWJNSENK-DOTOQJQBSA-N
XLogP3.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-chloro-2-fluorophenyl)methyl]azetidin-3-amine
CID 114857925
(3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120846749
(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761348
(3S,4R)-1-[(5-fluoroquinolin-8-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120769922
(4R)-1-benzyl-4-(3,5-difluorophenyl)pyrrolidin-3-amine
CID 146550494
1-benzyl-4-(3,5-dichlorophenyl)pyrrolidin-3-amine
CID 131117119
[(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120769564
(3S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770244
(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770001
(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770495
(3S,4R)-1-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770494
(3S,4R)-1-[(2-chloro-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760519

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine (CID 120770008) is (3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine is N[C@@H]1CN(Cc2cc(Cl)ccc2F)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is WWFBVKXWJNSENK-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H18ClFN2/c18-14-6-7-16(19)13(8-14)9-21-10-15(17(20)11-21)12-4-2-1-3-5-12/h1-8,15,17H,9-11,20H2/t15-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 304.80 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120770008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).