2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid

C16H19F2NO3 — CID 120977047

IUPAC2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCC(NC(=O)C1CCC1C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C16H19F2NO3/c1-2-3-14(12-5-4-9(17)8-13(12)18)19-15(20)10-6-7-11(10)16(21)22/h4-5,8,10-11,14H,2-3,6-7H2,1H3,(H,19,20)(H,21,22)
InChIKeyQHJKPRZCLPKYLL-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.03
Rot. Bonds6

About 2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid

2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120977047) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120977047
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCC(NC(=O)C1CCC1C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C16H19F2NO3/c1-2-3-14(12-5-4-9(17)8-13(12)18)19-15(20)10-6-7-11(10)16(21)22/h4-5,8,10-11,14H,2-3,6-7H2,1H3,(H,19,20)(H,21,22)
InChIKeyQHJKPRZCLPKYLL-UHFFFAOYSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-N-[(1S)-1-(2,4-difluorophenyl)butyl]oxolane-3-carboxamide
CID 97098048
1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid
CID 122006451
trans-(1R,2R)-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124834541
(2S)-2-[[(1S)-1-(2,4-difluorophenyl)butyl]carbamoylamino]-N,N-dimethylpropanamide
CID 99818408
3-amino-N-[1-(2,4-difluorophenyl)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119796283
N-[1-(2,4-difluorophenyl)butyl]-3-piperidin-3-ylbutanamide
CID 119816121
2-[1-(4-chlorophenyl)propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974662
(2R,3S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120934200
2-[1,2-bis(3-fluorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975659
2-amino-N-[1-(2,4-difluorophenyl)propyl]acetamide
CID 119330686
2-[1-(4-methylphenyl)propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975840
1-[(1S)-1-(2,4-difluorophenyl)butyl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 97224466

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120977047) is 2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid is CCCC(NC(=O)C1CCC1C(=O)O)c1ccc(F)cc1F.
What is the InChIKey of 2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is QHJKPRZCLPKYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-2-3-14(12-5-4-9(17)8-13(12)18)19-15(20)10-6-7-11(10)16(21)22/h4-5,8,10-11,14H,2-3,6-7H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 311.33 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120977047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).