(3S)-N-[(2-methylquinolin-6-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

C17H20F3N3 — CID 100642514

IUPAC(3S)-N-[(2-methylquinolin-6-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESCc1ccc2cc(CN[C@H]3CCN(CC(F)(F)F)C3)ccc2n1
InChIInChI=1S/C17H20F3N3/c1-12-2-4-14-8-13(3-5-16(14)22-12)9-21-15-6-7-23(10-15)11-17(18,19)20/h2-5,8,15,21H,6-7,9-11H2,1H3/t15-/m0/s1
InChIKeyIIHVBCDWHZFEDB-HNNXBMFYSA-N
MW323.36 g/mol
LogP3.27
Rot. Bonds4

About (3S)-N-[(2-methylquinolin-6-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine

(3S)-N-[(2-methylquinolin-6-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (PubChem CID 100642514) has the molecular formula C17H20F3N3 and a molecular weight of 323.36 g/mol. Its IUPAC name is (3S)-N-[(2-methylquinolin-6-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2-methylquinolin-6-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
PubChem CID100642514
Molecular FormulaC17H20F3N3
Molecular Weight323.36 g/mol
Exact Mass323.16
IUPAC Name(3S)-N-[(2-methylquinolin-6-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
SMILESCc1ccc2cc(CN[C@H]3CCN(CC(F)(F)F)C3)ccc2n1
InChIInChI=1S/C17H20F3N3/c1-12-2-4-14-8-13(3-5-16(14)22-12)9-21-15-6-7-23(10-15)11-17(18,19)20/h2-5,8,15,21H,6-7,9-11H2,1H3/t15-/m0/s1
InChIKeyIIHVBCDWHZFEDB-HNNXBMFYSA-N
XLogP3.27
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-[(2-methylquinolin-6-yl)methyl]cyclohexane-1,4-diamine
CID 105378440
N-(cyclopropylmethyl)-1-[(2-methylquinolin-6-yl)methyl]piperidin-4-amine;hydrochloride
CID 120841570
N-[(3-methylphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43768782
N-methyl-1-[(2-methylquinolin-6-yl)methyl]piperidin-3-amine
CID 105378976
2,2-dimethyl-N-[(2-methylquinolin-6-yl)methyl]cyclopentan-1-amine
CID 105378566
2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]quinoline
CID 170707754
N-[(4-methylsulfanylphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 119107084
2,2-dimethyl-N-[(2-methylquinolin-6-yl)methyl]oxan-4-amine
CID 105378639
N-(1,3-oxazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 167784712
N-[(4-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43772111
N-methyl-1-(2-methylquinolin-6-yl)methanamine
CID 81231391
1-(1-cyclopropylpyrrolidin-3-yl)-N-[(2-methylquinolin-6-yl)methyl]methanamine
CID 119034515

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-methylquinolin-6-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[(2-methylquinolin-6-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine (CID 100642514) is (3S)-N-[(2-methylquinolin-6-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[(2-methylquinolin-6-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[(2-methylquinolin-6-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is Cc1ccc2cc(CN[C@H]3CCN(CC(F)(F)F)C3)ccc2n1.
What is the InChIKey of (3S)-N-[(2-methylquinolin-6-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
The InChIKey is IIHVBCDWHZFEDB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20F3N3/c1-12-2-4-14-8-13(3-5-16(14)22-12)9-21-15-6-7-23(10-15)11-17(18,19)20/h2-5,8,15,21H,6-7,9-11H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-N-[(2-methylquinolin-6-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine?
(3S)-N-[(2-methylquinolin-6-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine has a molecular weight of 323.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-methylquinolin-6-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine is sourced from PubChem (CID 100642514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).