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

C18H21BrClFN2 — CID 120759467

IUPAC[(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CN(Cc2ccc(Br)cc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C18H20BrFN2.ClH/c19-16-7-6-14(18(20)8-16)10-22-11-15(9-21)17(12-22)13-4-2-1-3-5-13;/h1-8,15,17H,9-12,21H2;1H/t15-,17+;/m1./s1
InChIKeyCOEUKAPNXSJDPZ-KALLACGZSA-N
MW399.74 g/mol
LogP4.18
Rot. Bonds4

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

[(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120759467) has the molecular formula C18H21BrClFN2 and a molecular weight of 399.74 g/mol. Its IUPAC name is [(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120759467
Molecular FormulaC18H21BrClFN2
Molecular Weight399.74 g/mol
Exact Mass398.06
IUPAC Name[(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1CN(Cc2ccc(Br)cc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C18H20BrFN2.ClH/c19-16-7-6-14(18(20)8-16)10-22-11-15(9-21)17(12-22)13-4-2-1-3-5-13;/h1-8,15,17H,9-12,21H2;1H/t15-,17+;/m1./s1
InChIKeyCOEUKAPNXSJDPZ-KALLACGZSA-N
XLogP4.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.74
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120769564
[(3R,4R)-1-[(4-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760026
[(3R,4R)-1-[(3-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769822
1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-amine
CID 65245079
[(3R,4R)-4-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine
CID 120758679
[(3R,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769264
(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761348
[(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760108
[(3R,4R)-1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769565
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915607
[(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769765
[(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758662

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120759467) is [(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is Cl.NC[C@@H]1CN(Cc2ccc(Br)cc2F)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is COEUKAPNXSJDPZ-KALLACGZSA-N. The full InChI is InChI=1S/C18H20BrFN2.ClH/c19-16-7-6-14(18(20)8-16)10-22-11-15(9-21)17(12-22)13-4-2-1-3-5-13;/h1-8,15,17H,9-12,21H2;1H/t15-,17+;/m1./s1.
What are the key properties of [(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 399.74 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120759467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).