(3R)-1-(1-methoxyprop-2-enyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine

C16H21F3N2O — CID 163393832

IUPAC(3R)-1-(1-methoxyprop-2-enyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESC=CC(OC)N1CC[C@@H](NCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H21F3N2O/c1-3-15(22-2)21-8-7-14(11-21)20-10-12-5-4-6-13(9-12)16(17,18)19/h3-6,9,14-15,20H,1,7-8,10-11H2,2H3/t14-,15?/m1/s1
InChIKeyJFZAGCOOEQALSL-GICMACPYSA-N
MW314.35 g/mol
LogP3.03
Rot. Bonds6

About (3R)-1-(1-methoxyprop-2-enyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine

(3R)-1-(1-methoxyprop-2-enyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (PubChem CID 163393832) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is (3R)-1-(1-methoxyprop-2-enyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-(1-methoxyprop-2-enyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
PubChem CID163393832
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name(3R)-1-(1-methoxyprop-2-enyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESC=CC(OC)N1CC[C@@H](NCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H21F3N2O/c1-3-15(22-2)21-8-7-14(11-21)20-10-12-5-4-6-13(9-12)16(17,18)19/h3-6,9,14-15,20H,1,7-8,10-11H2,2H3/t14-,15?/m1/s1
InChIKeyJFZAGCOOEQALSL-GICMACPYSA-N
XLogP3.03
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 61462002
N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine;hydrochloride
CID 166520360
N-[[3-(trifluoromethyl)phenyl]methyl]oxolan-3-amine
CID 63331563
1-N,2-N-bis[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040821
8-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 18331822
2,2-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentan-1-amine
CID 79865086
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 43080931
4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 167874854
N-[1-(3-methoxyphenyl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 67407391
N-[[3-[cyclopropyl(difluoro)methyl]phenyl]methyl]cyclopropanamine
CID 116992767
N-[(3-but-3-en-2-yloxyphenyl)methyl]cyclopropanamine
CID 62388606

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1-methoxyprop-2-enyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3R)-1-(1-methoxyprop-2-enyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (CID 163393832) is (3R)-1-(1-methoxyprop-2-enyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-(1-methoxyprop-2-enyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-(1-methoxyprop-2-enyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is C=CC(OC)N1CC[C@@H](NCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3R)-1-(1-methoxyprop-2-enyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is JFZAGCOOEQALSL-GICMACPYSA-N. The full InChI is InChI=1S/C16H21F3N2O/c1-3-15(22-2)21-8-7-14(11-21)20-10-12-5-4-6-13(9-12)16(17,18)19/h3-6,9,14-15,20H,1,7-8,10-11H2,2H3/t14-,15?/m1/s1.
What are the key properties of (3R)-1-(1-methoxyprop-2-enyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
(3R)-1-(1-methoxyprop-2-enyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 314.35 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1-methoxyprop-2-enyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 163393832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).