2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid

C14H15ClFNO3 — CID 120974416

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(Cc1c(F)cccc1Cl)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C14H15ClFNO3/c1-17(7-10-11(15)3-2-4-12(10)16)13(18)8-5-6-9(8)14(19)20/h2-4,8-9H,5-7H2,1H3,(H,19,20)
InChIKeyHGYJJULSKVRJBJ-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.55
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid

2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120974416) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120974416
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(Cc1c(F)cccc1Cl)C(=O)C1CCC1C(=O)O
InChIInChI=1S/C14H15ClFNO3/c1-17(7-10-11(15)3-2-4-12(10)16)13(18)8-5-6-9(8)14(19)20/h2-4,8-9H,5-7H2,1H3,(H,19,20)
InChIKeyHGYJJULSKVRJBJ-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylpyrrolidine-3-carboxamide
CID 98540400
2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119682870
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119267724
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119682901
(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 61165389
9-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983469
cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid
CID 171912650
(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119267731
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 93367483
(1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 50986064
N-[(2-chloro-6-fluorophenyl)methyl]-1-(2-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 30278857

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120974416) is 2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid is CN(Cc1c(F)cccc1Cl)C(=O)C1CCC1C(=O)O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is HGYJJULSKVRJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c1-17(7-10-11(15)3-2-4-12(10)16)13(18)8-5-6-9(8)14(19)20/h2-4,8-9H,5-7H2,1H3,(H,19,20).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 299.73 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120974416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).