2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid

C13H12ClF2NO4 — CID 120977324

IUPAC2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)Nc1ccc(Cl)c(OC(F)F)c1
InChIInChI=1S/C13H12ClF2NO4/c14-9-4-1-6(5-10(9)21-13(15)16)17-11(18)7-2-3-8(7)12(19)20/h1,4-5,7-8,13H,2-3H2,(H,17,18)(H,19,20)
InChIKeyMJASATIYLJHCQE-UHFFFAOYSA-N
MW319.69 g/mol
LogP2.99
Rot. Bonds5

About 2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid

2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120977324) has the molecular formula C13H12ClF2NO4 and a molecular weight of 319.69 g/mol. Its IUPAC name is 2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120977324
Molecular FormulaC13H12ClF2NO4
Molecular Weight319.69 g/mol
Exact Mass319.04
IUPAC Name2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)Nc1ccc(Cl)c(OC(F)F)c1
InChIInChI=1S/C13H12ClF2NO4/c14-9-4-1-6(5-10(9)21-13(15)16)17-11(18)7-2-3-8(7)12(19)20/h1,4-5,7-8,13H,2-3H2,(H,17,18)(H,19,20)
InChIKeyMJASATIYLJHCQE-UHFFFAOYSA-N
XLogP2.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.69
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
cis-(1S,2R)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylcyclopropane-1-carboxamide
CID 25465638
cis-(1R,2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylcyclopropane-1-carboxamide
CID 25465635
2-[(3-chloro-4-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120976871
2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]cyclohexane-1-carboxamide
CID 64822097
N-[4-chloro-3-(difluoromethoxy)phenyl]-2-(dimethylamino)acetamide
CID 86805225
cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 155955537
N-[4-chloro-3-(difluoromethoxy)phenyl]-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 110021826
N-[4-chloro-3-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75451518
2-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975390
4-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]oxolane-3-carboxamide
CID 66235659
5-[[(1R,2S)-2-carboxycyclopropanecarbonyl]amino]-2-chlorobenzoic acid
CID 93366698

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid (CID 120977324) is 2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)Nc1ccc(Cl)c(OC(F)F)c1.
What is the InChIKey of 2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is MJASATIYLJHCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO4/c14-9-4-1-6(5-10(9)21-13(15)16)17-11(18)7-2-3-8(7)12(19)20/h1,4-5,7-8,13H,2-3H2,(H,17,18)(H,19,20).
What are the key properties of 2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 319.69 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120977324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).