4-(3-chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid

C13H14ClFO2 — CID 69283319

IUPAC4-(3-chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H14ClFO2/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h5-9H,1-4H2,(H,16,17)
InChIKeyMRWWAGTVBZVSGV-UHFFFAOYSA-N
MW256.70 g/mol
LogP3.84
Rot. Bonds2

About 4-(3-chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid

4-(3-chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid (PubChem CID 69283319) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid
PubChem CID69283319
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name4-(3-chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H14ClFO2/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h5-9H,1-4H2,(H,16,17)
InChIKeyMRWWAGTVBZVSGV-UHFFFAOYSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid (CID 69283319) is 4-(3-chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is MRWWAGTVBZVSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c14-11-7-10(5-6-12(11)15)8-1-3-9(4-2-8)13(16)17/h5-9H,1-4H2,(H,16,17).
What are the key properties of 4-(3-chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid?
4-(3-chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 256.70 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69283319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).