1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol

C13H18ClFO — CID 114454141

IUPAC1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)CCC(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H18ClFO/c1-13(2,3)5-4-12(16)9-6-10(14)8-11(15)7-9/h6-8,12,16H,4-5H2,1-3H3
InChIKeyNVFRXGPSNZHYSI-UHFFFAOYSA-N
MW244.74 g/mol
LogP4.34
Rot. Bonds3

About 1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol

1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol (PubChem CID 114454141) has the molecular formula C13H18ClFO and a molecular weight of 244.74 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol
PubChem CID114454141
Molecular FormulaC13H18ClFO
Molecular Weight244.74 g/mol
Exact Mass244.10
IUPAC Name1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)CCC(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H18ClFO/c1-13(2,3)5-4-12(16)9-6-10(14)8-11(15)7-9/h6-8,12,16H,4-5H2,1-3H3
InChIKeyNVFRXGPSNZHYSI-UHFFFAOYSA-N
XLogP4.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-5-fluorophenyl)-4-methoxy-4-methylpentan-1-ol
CID 103035286
1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol
CID 114454018
1-(3-chloro-5-fluorophenyl)-4-ethylsulfonylbutan-1-ol
CID 114454083
1-(3,5-dibromophenyl)-4,4-dimethylpentan-1-ol
CID 107978288
1-(3-chloro-5-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 114454050
2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 114455019
(1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride
CID 158976565
(1R)-3-chloro-1-(3,5-difluorophenyl)propan-1-ol
CID 146430638
2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid
CID 114454680
1-(3-chloro-5-fluorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 114454051
(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol
CID 130683102
1-(3-chloro-5-fluorophenyl)-2-(2-fluorophenyl)ethanol
CID 114454010

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol (CID 114454141) is 1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol is CC(C)(C)CCC(O)c1cc(F)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol?
The InChIKey is NVFRXGPSNZHYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO/c1-13(2,3)5-4-12(16)9-6-10(14)8-11(15)7-9/h6-8,12,16H,4-5H2,1-3H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol?
1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol has a molecular weight of 244.74 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 114454141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).