(3S,5S)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolidin-3-amine

C13H17F3N2O — CID 175911514

IUPAC(3S,5S)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolidin-3-amine
SMILESCOc1ccc(CN[C@@H]2CN[C@H](C(F)(F)F)C2)cc1
InChIInChI=1S/C13H17F3N2O/c1-19-11-4-2-9(3-5-11)7-17-10-6-12(18-8-10)13(14,15)16/h2-5,10,12,17-18H,6-8H2,1H3/t10-,12-/m0/s1
InChIKeyJYQVFMSBWGRBQX-JQWIXIFHSA-N
MW274.29 g/mol
LogP2.08
Rot. Bonds4

About (3S,5S)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolidin-3-amine

(3S,5S)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolidin-3-amine (PubChem CID 175911514) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is (3S,5S)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,5S)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolidin-3-amine
PubChem CID175911514
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name(3S,5S)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolidin-3-amine
SMILESCOc1ccc(CN[C@@H]2CN[C@H](C(F)(F)F)C2)cc1
InChIInChI=1S/C13H17F3N2O/c1-19-11-4-2-9(3-5-11)7-17-10-6-12(18-8-10)13(14,15)16/h2-5,10,12,17-18H,6-8H2,1H3/t10-,12-/m0/s1
InChIKeyJYQVFMSBWGRBQX-JQWIXIFHSA-N
XLogP2.08
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxyphenyl)methylamino]-N-propylpyrrolidine-2-carboxamide
CID 175917282
N-[(4-methoxyphenyl)methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103560755
N-[(4-methoxyphenyl)methyl]cycloheptanamine
CID 784052
N-[(4-methoxyphenyl)methyl]piperidin-4-amine;dihydrochloride
CID 53255554
N-[2-(3,4-difluorophenyl)ethyl]-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 175917284
N-[(4-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 62702803
4-ethyl-N-[(4-methoxyphenyl)methyl]cyclohexan-1-amine
CID 782105
(2R,6R)-N-[(4-methoxyphenyl)methyl]-2,6-di(propan-2-yl)oxan-4-amine
CID 125432814
N-[(4-methoxyphenyl)methyl]oxolan-3-amine
CID 63332037
trans-(1R,2R)-1-N,2-N-bis[(4-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 11314223
tert-butyl N-[3-[(4-methoxyphenyl)methylamino]cyclobutyl]carbamate
CID 103759298
(5R)-5-[[4-(4-methoxyphenoxy)phenyl]methylamino]piperidin-2-one
CID 97351119

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolidin-3-amine?
The IUPAC name of (3S,5S)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolidin-3-amine (CID 175911514) is (3S,5S)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,5S)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S,5S)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolidin-3-amine is COc1ccc(CN[C@@H]2CN[C@H](C(F)(F)F)C2)cc1.
What is the InChIKey of (3S,5S)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolidin-3-amine?
The InChIKey is JYQVFMSBWGRBQX-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-19-11-4-2-9(3-5-11)7-17-10-6-12(18-8-10)13(14,15)16/h2-5,10,12,17-18H,6-8H2,1H3/t10-,12-/m0/s1.
What are the key properties of (3S,5S)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolidin-3-amine?
(3S,5S)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolidin-3-amine has a molecular weight of 274.29 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrrolidin-3-amine is sourced from PubChem (CID 175911514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).