3-[(3-chloro-4-fluorophenyl)methyl]pentan-2-ol

C12H16ClFO — CID 103040806

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]pentan-2-ol
SMILESCCC(Cc1ccc(F)c(Cl)c1)C(C)O
InChIInChI=1S/C12H16ClFO/c1-3-10(8(2)15)6-9-4-5-12(14)11(13)7-9/h4-5,7-8,10,15H,3,6H2,1-2H3
InChIKeyZLZJDBXYZIFEOQ-UHFFFAOYSA-N
MW230.71 g/mol
LogP3.43
Rot. Bonds4

About 3-[(3-chloro-4-fluorophenyl)methyl]pentan-2-ol

3-[(3-chloro-4-fluorophenyl)methyl]pentan-2-ol (PubChem CID 103040806) has the molecular formula C12H16ClFO and a molecular weight of 230.71 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]pentan-2-ol.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]pentan-2-ol
PubChem CID103040806
Molecular FormulaC12H16ClFO
Molecular Weight230.71 g/mol
Exact Mass230.09
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]pentan-2-ol
SMILESCCC(Cc1ccc(F)c(Cl)c1)C(C)O
InChIInChI=1S/C12H16ClFO/c1-3-10(8(2)15)6-9-4-5-12(14)11(13)7-9/h4-5,7-8,10,15H,3,6H2,1-2H3
InChIKeyZLZJDBXYZIFEOQ-UHFFFAOYSA-N
XLogP3.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-Chlorophenyl)-propan-1-ol
CID 221970
4-Chlorobenzenepropanol
CID 221971
(1R)-1-(3-chlorophenyl)propan-1-ol
CID 10920958
3-Chloro-alpha-ethylbenzenemethanol
CID 11147981
m-Chlorophenethylic alcohol
CID 78856
(1S)-1-(3-chlorophenyl)ethan-1-ol
CID 6950741
1-(3-Chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol
CID 142726649
3-Chloro-alpha-methylbenzenemethanol
CID 97779
(1S)-1-(3-chlorophenyl)propan-1-ol
CID 11116501
(1R)-1-(3-chlorophenyl)ethan-1-ol
CID 6950742
3-(3-Chlorophenyl)propan-1-ol
CID 9989667
1-(3,4-Difluorophenyl)octan-3-ol
CID 156016548

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]pentan-2-ol?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]pentan-2-ol (CID 103040806) is 3-[(3-chloro-4-fluorophenyl)methyl]pentan-2-ol.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]pentan-2-ol?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]pentan-2-ol is CCC(Cc1ccc(F)c(Cl)c1)C(C)O.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]pentan-2-ol?
The InChIKey is ZLZJDBXYZIFEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO/c1-3-10(8(2)15)6-9-4-5-12(14)11(13)7-9/h4-5,7-8,10,15H,3,6H2,1-2H3.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]pentan-2-ol?
3-[(3-chloro-4-fluorophenyl)methyl]pentan-2-ol has a molecular weight of 230.71 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methyl]pentan-2-ol is sourced from PubChem (CID 103040806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).