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

C14H18ClF3N2O — CID 125419954

IUPAC(1S)-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+/m0/s1
InChIKeyPJRCCRQYDWQHAA-LPEHRKFASA-N
MW322.76 g/mol
LogP3.83
Rot. Bonds4

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

(1S)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine (PubChem CID 125419954) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is (1S)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine
PubChem CID125419954
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC Name(1S)-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+/m0/s1
InChIKeyPJRCCRQYDWQHAA-LPEHRKFASA-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

1-(2-Chloro-6-(trifluoromethyl)pyridin-3-yl)ethan-1-amine
CID 72210965
(3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine
CID 70222905
(3R)-3-[1-(3-methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine
CID 70223345
3-[1-(3-Methoxypropyl)-5-methyl-4-(trifluoromethyl)pyrrol-2-yl]piperidine
CID 77798144
2-[2-Chloro-6-(trifluoromethyl)pyridin-3-yl]ethanamine
CID 89544918
(1R)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]propan-1-amine
CID 118931407
(1R,5S)-N-[3-chloro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-amine
CID 132030453
(Z)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3-(3-methylbutylimino)prop-1-en-1-amine
CID 153574907
4-methyl-N-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]oxan-4-amine
CID 155154310
2-chloro-N-(2-methoxyethyl)-5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-amine
CID 158483028
molecular hydrogen;oxolane;2,2,2-trifluoro-N-[(6-propan-2-yl-2-pyridinyl)methyl]ethanamine
CID 164926953
(3S)-N-[[6-propan-2-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]oxolan-3-amine
CID 177367920

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine?
The IUPAC name of (1S)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine (CID 125419954) is (1S)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine.
What is the SMILES notation for (1S)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine?
The canonical SMILES for (1S)-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 (1S)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine?
The InChIKey is PJRCCRQYDWQHAA-LPEHRKFASA-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+/m0/s1.
What are the key properties of (1S)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine?
(1S)-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 (1S)-N-[(1S)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethyl]-1-[(3S)-oxolan-3-yl]ethanamine is sourced from PubChem (CID 125419954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).