1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol

C13H18ClFO2 — CID 114012679

IUPAC1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol
SMILESCCC(O)(CC)C(O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18ClFO2/c1-3-13(17,4-2)12(16)8-9-5-6-10(14)11(15)7-9/h5-7,12,16-17H,3-4,8H2,1-2H3
InChIKeyCCIBIBZRHQNODK-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.93
Rot. Bonds5

About 1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol

1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol (PubChem CID 114012679) has the molecular formula C13H18ClFO2 and a molecular weight of 260.74 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol
PubChem CID114012679
Molecular FormulaC13H18ClFO2
Molecular Weight260.74 g/mol
Exact Mass260.10
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol
SMILESCCC(O)(CC)C(O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H18ClFO2/c1-3-13(17,4-2)12(16)8-9-5-6-10(14)11(15)7-9/h5-7,12,16-17H,3-4,8H2,1-2H3
InChIKeyCCIBIBZRHQNODK-UHFFFAOYSA-N
XLogP2.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 18711819
2-(4-chloro-3-fluorophenyl)-1-(2,6-difluorophenyl)ethanol
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2-[(4-chloro-3-fluorophenyl)methyl]pentan-1-ol
CID 107894917
3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one
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2-(4-chloro-3-fluorophenyl)-1-(2,4,6-trimethylphenyl)ethanol
CID 107883521
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]butan-2-ol
CID 107883693
1-(3-chloro-4-fluorophenyl)-3-ethoxy-3-ethylpentan-2-ol
CID 103039717
1-(3,4-difluorophenyl)-3-methylbutane-2,3-diol
CID 103448967
1-chloro-4-(2-chloro-3-methylbutyl)-2-fluorobenzene
CID 130480157
1-chloro-4-ethyl-2-fluorobenzene;ethane
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2-(4-chloro-3-fluorophenyl)-1-(2-chlorophenyl)ethanol
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol (CID 114012679) is 1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol is CCC(O)(CC)C(O)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol?
The InChIKey is CCIBIBZRHQNODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO2/c1-3-13(17,4-2)12(16)8-9-5-6-10(14)11(15)7-9/h5-7,12,16-17H,3-4,8H2,1-2H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol?
1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol has a molecular weight of 260.74 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-ethylpentane-2,3-diol is sourced from PubChem (CID 114012679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).