(2S)-1-[4-(2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine

C19H22F4N2O — CID 118429748

IUPAC(2S)-1-[4-(2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(F)c2)cc1C(F)(F)F
InChIInChI=1S/C19H22F4N2O/c1-12(2)10-18(3,24)11-26-16-5-4-13(8-15(16)19(21,22)23)14-6-7-25-17(20)9-14/h4-9,12H,10-11,24H2,1-3H3/t18-/m0/s1
InChIKeyWYFYLJMUQWYKNM-SFHVURJKSA-N
MW370.39 g/mol
LogP5.05
Rot. Bonds6

About (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine

(2S)-1-[4-(2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 118429748) has the molecular formula C19H22F4N2O and a molecular weight of 370.39 g/mol. Its IUPAC name is (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-(2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID118429748
Molecular FormulaC19H22F4N2O
Molecular Weight370.39 g/mol
Exact Mass370.17
IUPAC Name(2S)-1-[4-(2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(F)c2)cc1C(F)(F)F
InChIInChI=1S/C19H22F4N2O/c1-12(2)10-18(3,24)11-26-16-5-4-13(8-15(16)19(21,22)23)14-6-7-25-17(20)9-14/h4-9,12H,10-11,24H2,1-3H3/t18-/m0/s1
InChIKeyWYFYLJMUQWYKNM-SFHVURJKSA-N
XLogP5.05
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.39
LogP ≤ 55.05
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine (CID 118429748) is (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(F)c2)cc1C(F)(F)F.
What is the InChIKey of (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is WYFYLJMUQWYKNM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22F4N2O/c1-12(2)10-18(3,24)11-26-16-5-4-13(8-15(16)19(21,22)23)14-6-7-25-17(20)9-14/h4-9,12H,10-11,24H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[4-(2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 370.39 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118429748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).