2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid

C12H13F2NO2 — CID 115221405

IUPAC2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCN(CC1CC1C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C12H13F2NO2/c1-15(6-7-4-9(7)12(16)17)11-3-2-8(13)5-10(11)14/h2-3,5,7,9H,4,6H2,1H3,(H,16,17)
InChIKeyWYRIVDIQBLTAMU-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.12
Rot. Bonds4

About 2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid

2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115221405) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115221405
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCN(CC1CC1C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C12H13F2NO2/c1-15(6-7-4-9(7)12(16)17)11-3-2-8(13)5-10(11)14/h2-3,5,7,9H,4,6H2,1H3,(H,16,17)
InChIKeyWYRIVDIQBLTAMU-UHFFFAOYSA-N
XLogP2.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(N,2,4-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221380
2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221370
2-[(4-chloro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221367
2-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 102568503
4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid
CID 115149069
2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221393
2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221720
2-[2-(2,5-difluorophenyl)propyl]cyclopropane-1-carboxylic acid
CID 83936147
ethyl 2-(2,4-difluoro-N-methylanilino)acetate
CID 115257298
2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221377
2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81013566
cis-(1S,2R)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888162

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid (CID 115221405) is 2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid is CN(CC1CC1C(=O)O)c1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is WYRIVDIQBLTAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-15(6-7-4-9(7)12(16)17)11-3-2-8(13)5-10(11)14/h2-3,5,7,9H,4,6H2,1H3,(H,16,17).
What are the key properties of 2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid?
2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 241.24 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115221405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).