(3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

C18H21ClF2N2O — CID 120761188

IUPAC(3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2ccc(OC(F)F)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H20F2N2O.ClH/c19-18(20)23-15-8-6-13(7-9-15)10-22-11-16(17(21)12-22)14-4-2-1-3-5-14;/h1-9,16-18H,10-12,21H2;1H/t16-,17+;/m0./s1
InChIKeyGDWGCVASJIDYCH-MCJVGQIASA-N
MW354.83 g/mol
LogP3.64
Rot. Bonds5

About (3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120761188) has the molecular formula C18H21ClF2N2O and a molecular weight of 354.83 g/mol. Its IUPAC name is (3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120761188
Molecular FormulaC18H21ClF2N2O
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name(3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2ccc(OC(F)F)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H20F2N2O.ClH/c19-18(20)23-15-8-6-13(7-9-15)10-22-11-16(17(21)12-22)14-4-2-1-3-5-14;/h1-9,16-18H,10-12,21H2;1H/t16-,17+;/m0./s1
InChIKeyGDWGCVASJIDYCH-MCJVGQIASA-N
XLogP3.64
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759157
(3S,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770114
(3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770232
(3S,4R)-4-phenyl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 120770063
(3S,4R)-1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770236
(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770001
[(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769414
1-benzyl-4-(3,5-dichlorophenyl)pyrrolidin-3-amine
CID 131117119
(4R)-1-benzyl-4-(3,5-difluorophenyl)pyrrolidin-3-amine
CID 146550494
[(3R,4R)-1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769565
(3S,4R)-1-benzyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 139593254
(3R)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 167713987

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120761188) is (3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CN(Cc2ccc(OC(F)F)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is GDWGCVASJIDYCH-MCJVGQIASA-N. The full InChI is InChI=1S/C18H20F2N2O.ClH/c19-18(20)23-15-8-6-13(7-9-15)10-22-11-16(17(21)12-22)14-4-2-1-3-5-14;/h1-9,16-18H,10-12,21H2;1H/t16-,17+;/m0./s1.
What are the key properties of (3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 354.83 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120761188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).