5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine

C19H20ClF4NO — CID 152541991

IUPAC5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine
SMILESCC(C)C[C@H](C)COc1ccc(-c2cc(F)ncc2Cl)cc1C(F)(F)F
InChIInChI=1S/C19H20ClF4NO/c1-11(2)6-12(3)10-26-17-5-4-13(7-15(17)19(22,23)24)14-8-18(21)25-9-16(14)20/h4-5,7-9,11-12H,6,10H2,1-3H3/t12-/m0/s1
InChIKeyYLSQDASXUDXCSP-LBPRGKRZSA-N
MW389.82 g/mol
LogP6.62
Rot. Bonds6

About 5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine

5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine (PubChem CID 152541991) has the molecular formula C19H20ClF4NO and a molecular weight of 389.82 g/mol. Its IUPAC name is 5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine.

Molecular Properties

Compound Name5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine
PubChem CID152541991
Molecular FormulaC19H20ClF4NO
Molecular Weight389.82 g/mol
Exact Mass389.12
IUPAC Name5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine
SMILESCC(C)C[C@H](C)COc1ccc(-c2cc(F)ncc2Cl)cc1C(F)(F)F
InChIInChI=1S/C19H20ClF4NO/c1-11(2)6-12(3)10-26-17-5-4-13(7-15(17)19(22,23)24)14-8-18(21)25-9-16(14)20/h4-5,7-9,11-12H,6,10H2,1-3H3/t12-/m0/s1
InChIKeyYLSQDASXUDXCSP-LBPRGKRZSA-N
XLogP6.62
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.82
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135282218
4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine
CID 150539730
2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine
CID 123296876
4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine
CID 163987326
4-methyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 145286224
methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
CID 146207931
4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine
CID 145286186
N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 138506530
propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
CID 145286346
N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide
CID 146260399
2-cyclopentyl-N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 138506527
5-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-4-methylpentan-2-amine
CID 146208216

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine?
The IUPAC name of 5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine (CID 152541991) is 5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine.
What is the SMILES notation for 5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine?
The canonical SMILES for 5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine is CC(C)C[C@H](C)COc1ccc(-c2cc(F)ncc2Cl)cc1C(F)(F)F.
What is the InChIKey of 5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine?
The InChIKey is YLSQDASXUDXCSP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20ClF4NO/c1-11(2)6-12(3)10-26-17-5-4-13(7-15(17)19(22,23)24)14-8-18(21)25-9-16(14)20/h4-5,7-9,11-12H,6,10H2,1-3H3/t12-/m0/s1.
What are the key properties of 5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine?
5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine has a molecular weight of 389.82 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine is sourced from PubChem (CID 152541991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).