3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-pyridin-4-ylhexan-2-ol

C17H16ClF4NO — CID 25253213

IUPAC3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-pyridin-4-ylhexan-2-ol
SMILESCCCC(c1ccc(F)cc1Cl)C(O)(c1ccncc1)C(F)(F)F
InChIInChI=1S/C17H16ClF4NO/c1-2-3-14(13-5-4-12(19)10-15(13)18)16(24,17(20,21)22)11-6-8-23-9-7-11/h4-10,14,24H,2-3H2,1H3
InChIKeyASVMTKZHUYQJKY-UHFFFAOYSA-N
MW361.77 g/mol
LogP5.21
Rot. Bonds5

About 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-pyridin-4-ylhexan-2-ol

3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-pyridin-4-ylhexan-2-ol (PubChem CID 25253213) has the molecular formula C17H16ClF4NO and a molecular weight of 361.77 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-pyridin-4-ylhexan-2-ol.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-pyridin-4-ylhexan-2-ol
PubChem CID25253213
Molecular FormulaC17H16ClF4NO
Molecular Weight361.77 g/mol
Exact Mass361.09
IUPAC Name3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-pyridin-4-ylhexan-2-ol
SMILESCCCC(c1ccc(F)cc1Cl)C(O)(c1ccncc1)C(F)(F)F
InChIInChI=1S/C17H16ClF4NO/c1-2-3-14(13-5-4-12(19)10-15(13)18)16(24,17(20,21)22)11-6-8-23-9-7-11/h4-10,14,24H,2-3H2,1H3
InChIKeyASVMTKZHUYQJKY-UHFFFAOYSA-N
XLogP5.21
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.77
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 28768
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5-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-2-pyridin-3-yl-pentanenitrile
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(7R,9S)-7-(((3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl)methyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
CID 11188910
2-(4-(Ethyl(pyridin-4-ylmethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11696530
2-{4-[Butyl(pyridin-4-ylmethyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 16049475
(4-Chloro-phenyl)-(2-chloro-phenyl)-pyridin-3-yl-methanol: (Hydrochloride)
CID 18960776
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CID 224943
4-(3-Fluoro-phenyl)-1-pyridin-4-ylmethyl-piperidin-4-ol
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CID 44356699

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-pyridin-4-ylhexan-2-ol?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-pyridin-4-ylhexan-2-ol (CID 25253213) is 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-pyridin-4-ylhexan-2-ol.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-pyridin-4-ylhexan-2-ol?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-pyridin-4-ylhexan-2-ol is CCCC(c1ccc(F)cc1Cl)C(O)(c1ccncc1)C(F)(F)F.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-pyridin-4-ylhexan-2-ol?
The InChIKey is ASVMTKZHUYQJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF4NO/c1-2-3-14(13-5-4-12(19)10-15(13)18)16(24,17(20,21)22)11-6-8-23-9-7-11/h4-10,14,24H,2-3H2,1H3.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-pyridin-4-ylhexan-2-ol?
3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-pyridin-4-ylhexan-2-ol has a molecular weight of 361.77 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-pyridin-4-ylhexan-2-ol is sourced from PubChem (CID 25253213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).