1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid

C13H14ClFO2 — CID 117395054

IUPAC1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESCC(F)c1c(Cl)cccc1C1(C(=O)O)CCC1
InChIInChI=1S/C13H14ClFO2/c1-8(15)11-9(4-2-5-10(11)14)13(12(16)17)6-3-7-13/h2,4-5,8H,3,6-7H2,1H3,(H,16,17)
InChIKeyLVQTZZFUMZPBAM-UHFFFAOYSA-N
MW256.70 g/mol
LogP3.88
Rot. Bonds3

About 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid

1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 117395054) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid
PubChem CID117395054
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESCC(F)c1c(Cl)cccc1C1(C(=O)O)CCC1
InChIInChI=1S/C13H14ClFO2/c1-8(15)11-9(4-2-5-10(11)14)13(12(16)17)6-3-7-13/h2,4-5,8H,3,6-7H2,1H3,(H,16,17)
InChIKeyLVQTZZFUMZPBAM-UHFFFAOYSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383748
1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine
CID 117327875
1-(3-chloro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 82618262
1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117361937
1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117393640
1-[3-(1-fluoroethyl)-2-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383747
1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117487556
3-chloro-2-(1-fluoroethyl)benzoic acid
CID 84671086
1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid
CID 106702484
1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 117457679
1-[3-(1-fluoroethyl)-2-methoxyphenyl]cyclopropane-1-carboxylic acid
CID 117348864
1-(2-bromo-6-chlorophenyl)cyclobutane-1-carboxylic acid
CID 117467914

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid (CID 117395054) is 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid is CC(F)c1c(Cl)cccc1C1(C(=O)O)CCC1.
What is the InChIKey of 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is LVQTZZFUMZPBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c1-8(15)11-9(4-2-5-10(11)14)13(12(16)17)6-3-7-13/h2,4-5,8H,3,6-7H2,1H3,(H,16,17).
What are the key properties of 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid?
1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 256.70 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117395054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).