methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate

C24H24Cl2F2O4 — CID 160949778

IUPACmethyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(Cl)c(F)c2)C1.COC(=O)C1CC(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/2C12H12ClFO2/c2*1-16-12(15)9-4-8(5-9)7-2-3-10(13)11(14)6-7/h2*2-3,6,8-9H,4-5H2,1H3
InChIKeySVPGJIOBHUAFMV-UHFFFAOYSA-N
MW485.35 g/mol
LogP6.29
Rot. Bonds4

About methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate

methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate (PubChem CID 160949778) has the molecular formula C24H24Cl2F2O4 and a molecular weight of 485.35 g/mol. Its IUPAC name is methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate
PubChem CID160949778
Molecular FormulaC24H24Cl2F2O4
Molecular Weight485.35 g/mol
Exact Mass484.10
IUPAC Namemethyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(Cl)c(F)c2)C1.COC(=O)C1CC(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/2C12H12ClFO2/c2*1-16-12(15)9-4-8(5-9)7-2-3-10(13)11(14)6-7/h2*2-3,6,8-9H,4-5H2,1H3
InChIKeySVPGJIOBHUAFMV-UHFFFAOYSA-N
XLogP6.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.35
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl bis(p-chlorophenyl)acetate
CID 346996
3-(4-Chlorophenyl)-3-(4-fluorophenyl)propanoic acid
CID 16394754
(3R,4R)-4-benzyl-3-[(4-chlorophenyl)methyl]oxolan-2-one
CID 137641030
ethyl (E)-2-acetyl-3,5-bis(4-chlorophenyl)-2-fluoropent-4-enoate
CID 132489153
2,2-Bis(4-chlorophenyl)ethanol-palmitic acid
CID 173284
Methyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate
CID 134943903
methyl (3R)-3-(4-chlorophenyl)-4-fluorobutanoate
CID 162412315
Butyl 2,2-bis(4-chlorophenyl)acetate
CID 347015
Methyl trans-4-(4-chlorophenyl)cyclohexanecarboxylate
CID 14794634
Benzeneacetic acid, 4-chloro-alpha-(4-chlorophenyl)-, ethyl ester
CID 101291
Methyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate
CID 14838779
Methyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate
CID 14838783

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate (CID 160949778) is methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate is COC(=O)C1CC(c2ccc(Cl)c(F)c2)C1.COC(=O)C1CC(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate?
The InChIKey is SVPGJIOBHUAFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12ClFO2/c2*1-16-12(15)9-4-8(5-9)7-2-3-10(13)11(14)6-7/h2*2-3,6,8-9H,4-5H2,1H3.
What are the key properties of methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate?
methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate has a molecular weight of 485.35 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 160949778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).