methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate

C12H13F2NO2 — CID 115247419

IUPACmethyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CNc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C12H13F2NO2/c1-17-11(16)12(4-5-12)7-15-8-2-3-9(13)10(14)6-8/h2-3,6,15H,4-5,7H2,1H3
InChIKeyWPXLSCYTPRLTEQ-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.33
Rot. Bonds4

About methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate

methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate (PubChem CID 115247419) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate
PubChem CID115247419
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Namemethyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(CNc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C12H13F2NO2/c1-17-11(16)12(4-5-12)7-15-8-2-3-9(13)10(14)6-8/h2-3,6,15H,4-5,7H2,1H3
InChIKeyWPXLSCYTPRLTEQ-UHFFFAOYSA-N
XLogP2.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate
CID 115248582
methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate
CID 115247440
methyl 1-[(4-ethoxy-3-methylanilino)methyl]cyclopropane-1-carboxylate
CID 115247424
methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate
CID 115184233
methyl 3-(3,4-difluoroanilino)propanoate
CID 43365403
methyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate
CID 115247227
methyl 4-(3,4-difluoroanilino)butanoate
CID 43377896
methyl 1-[(2,4,5-trimethylanilino)methyl]cyclopropane-1-carboxylate
CID 115247433
methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate
CID 115248600
methyl 2-bromo-3-(3,4-difluoroanilino)propanoate
CID 103234037
methyl 1-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylate
CID 116929823
3,4-difluoro-N-(2-methoxyethyl)aniline
CID 28579883

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate (CID 115247419) is methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate is COC(=O)C1(CNc2ccc(F)c(F)c2)CC1.
What is the InChIKey of methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate?
The InChIKey is WPXLSCYTPRLTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-17-11(16)12(4-5-12)7-15-8-2-3-9(13)10(14)6-8/h2-3,6,15H,4-5,7H2,1H3.
What are the key properties of methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate?
methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate has a molecular weight of 241.24 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 115247419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).