(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

C17H19BrClFN2 — CID 120761348

IUPAC(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2ccc(F)cc2Br)C[C@H]1c1ccccc1
InChIInChI=1S/C17H18BrFN2.ClH/c18-16-8-14(19)7-6-13(16)9-21-10-15(17(20)11-21)12-4-2-1-3-5-12;/h1-8,15,17H,9-11,20H2;1H/t15-,17+;/m0./s1
InChIKeyTUGRFOBIVOKFMA-KPVRICSOSA-N
MW385.71 g/mol
LogP3.94
Rot. Bonds3

About (3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120761348) has the molecular formula C17H19BrClFN2 and a molecular weight of 385.71 g/mol. Its IUPAC name is (3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120761348
Molecular FormulaC17H19BrClFN2
Molecular Weight385.71 g/mol
Exact Mass384.04
IUPAC Name(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2ccc(F)cc2Br)C[C@H]1c1ccccc1
InChIInChI=1S/C17H18BrFN2.ClH/c18-16-8-14(19)7-6-13(16)9-21-10-15(17(20)11-21)12-4-2-1-3-5-12;/h1-8,15,17H,9-11,20H2;1H/t15-,17+;/m0./s1
InChIKeyTUGRFOBIVOKFMA-KPVRICSOSA-N
XLogP3.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.71
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-1-[(5-fluoro-1-benzofuran-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120769834
(3S,4R)-1-[(5-chloro-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770008
1-[(2-bromo-4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 63458175
(3S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770244
(4R)-1-benzyl-4-(3,5-difluorophenyl)pyrrolidin-3-amine
CID 146550494
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
(3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120760875
[(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759467
3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 120769853
(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770001
(3S,4R)-1-(1,3-benzodioxol-4-ylmethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770550
(3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760275

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120761348) is (3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CN(Cc2ccc(F)cc2Br)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is TUGRFOBIVOKFMA-KPVRICSOSA-N. The full InChI is InChI=1S/C17H18BrFN2.ClH/c18-16-8-14(19)7-6-13(16)9-21-10-15(17(20)11-21)12-4-2-1-3-5-12;/h1-8,15,17H,9-11,20H2;1H/t15-,17+;/m0./s1.
What are the key properties of (3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 385.71 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120761348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).