2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid

C14H14ClFO3 — CID 146004288

IUPAC2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H14ClFO3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h5-7,9-10H,1-4H2,(H,18,19)
InChIKeyONEKAMQWORJZKD-UHFFFAOYSA-N
MW284.71 g/mol
LogP3.55
Rot. Bonds3

About 2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid

2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid (PubChem CID 146004288) has the molecular formula C14H14ClFO3 and a molecular weight of 284.71 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid
PubChem CID146004288
Molecular FormulaC14H14ClFO3
Molecular Weight284.71 g/mol
Exact Mass284.06
IUPAC Name2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H14ClFO3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h5-7,9-10H,1-4H2,(H,18,19)
InChIKeyONEKAMQWORJZKD-UHFFFAOYSA-N
XLogP3.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid (CID 146004288) is 2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid?
The InChIKey is ONEKAMQWORJZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFO3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h5-7,9-10H,1-4H2,(H,18,19).
What are the key properties of 2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid?
2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid has a molecular weight of 284.71 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146004288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).