(2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine

C19H21ClF4N2O — CID 118429828

IUPAC(2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(F)c2Cl)cc1C(F)(F)F
InChIInChI=1S/C19H21ClF4N2O/c1-11(2)9-18(3,25)10-27-15-5-4-12(8-14(15)19(22,23)24)13-6-7-26-17(21)16(13)20/h4-8,11H,9-10,25H2,1-3H3/t18-/m0/s1
InChIKeyJUCMMQOAYJUVCF-SFHVURJKSA-N
MW404.84 g/mol
LogP5.70
Rot. Bonds6

About (2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine

(2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 118429828) has the molecular formula C19H21ClF4N2O and a molecular weight of 404.84 g/mol. Its IUPAC name is (2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID118429828
Molecular FormulaC19H21ClF4N2O
Molecular Weight404.84 g/mol
Exact Mass404.13
IUPAC Name(2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(F)c2Cl)cc1C(F)(F)F
InChIInChI=1S/C19H21ClF4N2O/c1-11(2)9-18(3,25)10-27-15-5-4-12(8-14(15)19(22,23)24)13-6-7-26-17(21)16(13)20/h4-8,11H,9-10,25H2,1-3H3/t18-/m0/s1
InChIKeyJUCMMQOAYJUVCF-SFHVURJKSA-N
XLogP5.70
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.84
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10155760, Example 126
CID 118419759
US10155760, Example 45
CID 118419778
US10155760, Example 36
CID 118420147
US10155760, Example 37
CID 118420200
US10155760, Example 43
CID 118420203
US10155760, Example 15
CID 118420229
US10155760, Example 49
CID 118420369
US10155760, Example 50
CID 118429668
US10155760, Example 44
CID 118429748
US10155760, Example 35
CID 118429827
US10155760, Example 147
CID 118429884
US10155760, Example 48
CID 118429888

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine (CID 118429828) is (2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(F)c2Cl)cc1C(F)(F)F.
What is the InChIKey of (2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is JUCMMQOAYJUVCF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21ClF4N2O/c1-11(2)9-18(3,25)10-27-15-5-4-12(8-14(15)19(22,23)24)13-6-7-26-17(21)16(13)20/h4-8,11H,9-10,25H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 404.84 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118429828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).