1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid

C13H13F2NO3 — CID 115181917

IUPAC1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1cc(F)ccc1F)C(=O)C1(C(=O)O)CC1
InChIInChI=1S/C13H13F2NO3/c1-16(11(17)13(4-5-13)12(18)19)7-8-6-9(14)2-3-10(8)15/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyYDRIWEKQQKKPGX-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.79
Rot. Bonds4

About 1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid

1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 115181917) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID115181917
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1cc(F)ccc1F)C(=O)C1(C(=O)O)CC1
InChIInChI=1S/C13H13F2NO3/c1-16(11(17)13(4-5-13)12(18)19)7-8-6-9(14)2-3-10(8)15/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyYDRIWEKQQKKPGX-UHFFFAOYSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 115183542
1-[(3,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181912
1-[(2-methoxyphenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62095246
1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 115183843
1-amino-N-[2-(2,5-difluorophenyl)ethyl]-N-methylcyclopropane-1-carboxamide
CID 115190020
N-[(2,5-difluorophenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 115151954
1-amino-N-[(2,4-difluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119278393
N-[(2,4-difluorophenyl)methyl]-4-ethyl-N-methylpiperidine-4-carboxamide
CID 63128461
1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65195023
2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid
CID 119171811
2-(2,5-difluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
CID 79066487
1-(3-fluorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopentane-1-carboxamide
CID 55329322

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 115181917) is 1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is CN(Cc1cc(F)ccc1F)C(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is YDRIWEKQQKKPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-16(11(17)13(4-5-13)12(18)19)7-8-6-9(14)2-3-10(8)15/h2-3,6H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 269.25 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115181917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).