1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid

C13H14ClFO3 — CID 117434426

IUPAC1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESCOCc1cc(Cl)cc(C2(C(=O)O)CCC2)c1F
InChIInChI=1S/C13H14ClFO3/c1-18-7-8-5-9(14)6-10(11(8)15)13(12(16)17)3-2-4-13/h5-6H,2-4,7H2,1H3,(H,16,17)
InChIKeySIPWRXPBNLRRKQ-UHFFFAOYSA-N
MW272.70 g/mol
LogP3.13
Rot. Bonds4

About 1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid

1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 117434426) has the molecular formula C13H14ClFO3 and a molecular weight of 272.70 g/mol. Its IUPAC name is 1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
PubChem CID117434426
Molecular FormulaC13H14ClFO3
Molecular Weight272.70 g/mol
Exact Mass272.06
IUPAC Name1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESCOCc1cc(Cl)cc(C2(C(=O)O)CCC2)c1F
InChIInChI=1S/C13H14ClFO3/c1-18-7-8-5-9(14)6-10(11(8)15)13(12(16)17)3-2-4-13/h5-6H,2-4,7H2,1H3,(H,16,17)
InChIKeySIPWRXPBNLRRKQ-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid
CID 84801765
1-[2,5-difluoro-4-(methoxymethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117428758
1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117393638
1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117481795
1-[2-fluoro-5-(methoxymethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117383760
1-(5-chloro-3-ethyl-2-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117454406
1-[2-fluoro-5-(methoxymethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117419802
1-[4-fluoro-2-methoxy-6-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117424259
1-(2,5-dichloro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466954
1-[2-fluoro-5-(methoxymethyl)phenyl]cyclopropane-1-carboxylic acid
CID 117321555
1-[2-methoxy-3-(methoxymethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117415224
1-(5-chloro-2-ethyl-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117454527

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid (CID 117434426) is 1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid is COCc1cc(Cl)cc(C2(C(=O)O)CCC2)c1F.
What is the InChIKey of 1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is SIPWRXPBNLRRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO3/c1-18-7-8-5-9(14)6-10(11(8)15)13(12(16)17)3-2-4-13/h5-6H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid?
1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 272.70 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117434426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).