(1R)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine

C14H18ClF3N2O — CID 125419953

IUPAC(1R)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine
SMILESC[C@H](N[C@H](C)[C@@H]1CCOC1)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C14H18ClF3N2O/c1-8(10-5-6-21-7-10)19-9(2)11-3-4-12(14(16,17)18)20-13(11)15/h3-4,8-10,19H,5-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyPJRCCRQYDWQHAA-KXUCPTDWSA-N
MW322.76 g/mol
LogP3.83
Rot. Bonds4

About (1R)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine

(1R)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine (PubChem CID 125419953) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is (1R)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine.

Molecular Properties

Compound Name(1R)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine
PubChem CID125419953
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC Name(1R)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine
SMILESC[C@H](N[C@H](C)[C@@H]1CCOC1)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C14H18ClF3N2O/c1-8(10-5-6-21-7-10)19-9(2)11-3-4-12(14(16,17)18)20-13(11)15/h3-4,8-10,19H,5-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyPJRCCRQYDWQHAA-KXUCPTDWSA-N
XLogP3.83
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine
CID 125419954
(3R)-N-[(1R)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]oxane-3-carboxamide
CID 125144395
N-[(1R)-1-(2-fluorophenyl)ethyl]-1-(oxolan-3-yl)ethanamine
CID 104865494
N-[1-(2-methylphenyl)ethyl]-1-(oxolan-3-yl)ethanamine
CID 115704048
1-(oxolan-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]ethanamine
CID 115704677
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-(oxolan-3-yl)ethanamine
CID 113483469
N,N-dimethyl-4-[1-[1-(oxolan-3-yl)ethylamino]ethyl]aniline
CID 115723946
4-methyl-2-[1-[1-(oxolan-3-yl)ethylamino]ethyl]phenol
CID 113429377
1-(oxolan-3-yl)-N-[(1R)-1-pyridin-2-ylethyl]ethanamine
CID 104865520
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-cyclohexylmethanol
CID 106971520
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(oxolan-3-yl)ethanamine
CID 115720283
N-[1-(3,5-dimethylphenyl)ethyl]-1-(oxolan-3-yl)ethanamine
CID 115718211

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine?
The IUPAC name of (1R)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine (CID 125419953) is (1R)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine.
What is the SMILES notation for (1R)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine?
The canonical SMILES for (1R)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine is C[C@H](N[C@H](C)[C@@H]1CCOC1)c1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of (1R)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine?
The InChIKey is PJRCCRQYDWQHAA-KXUCPTDWSA-N. The full InChI is InChI=1S/C14H18ClF3N2O/c1-8(10-5-6-21-7-10)19-9(2)11-3-4-12(14(16,17)18)20-13(11)15/h3-4,8-10,19H,5-7H2,1-2H3/t8-,9+,10-/m1/s1.
What are the key properties of (1R)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine?
(1R)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine has a molecular weight of 322.76 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine is sourced from PubChem (CID 125419953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).