3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid

C11H11ClF2N2O3 — CID 169367608

IUPAC3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid
SMILESN/C(CCl)=N/c1cc(C(=O)O)ccc1OCC(F)F
InChIInChI=1S/C11H11ClF2N2O3/c12-4-10(15)16-7-3-6(11(17)18)1-2-8(7)19-5-9(13)14/h1-3,9H,4-5H2,(H2,15,16)(H,17,18)
InChIKeyRIXVDCMVKNBQKF-UHFFFAOYSA-N
MW292.67 g/mol
LogP2.26
Rot. Bonds6

About 3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid

3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid (PubChem CID 169367608) has the molecular formula C11H11ClF2N2O3 and a molecular weight of 292.67 g/mol. Its IUPAC name is 3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid.

Molecular Properties

Compound Name3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid
PubChem CID169367608
Molecular FormulaC11H11ClF2N2O3
Molecular Weight292.67 g/mol
Exact Mass292.04
IUPAC Name3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid
SMILESN/C(CCl)=N/c1cc(C(=O)O)ccc1OCC(F)F
InChIInChI=1S/C11H11ClF2N2O3/c12-4-10(15)16-7-3-6(11(17)18)1-2-8(7)19-5-9(13)14/h1-3,9H,4-5H2,(H2,15,16)(H,17,18)
InChIKeyRIXVDCMVKNBQKF-UHFFFAOYSA-N
XLogP2.26
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.67
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid 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

4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid
CID 169365205
2-chloro-N'-[5-fluoro-2-(2-methylpropoxy)phenyl]ethanimidamide
CID 169367676
2-chloro-N'-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]ethanimidamide
CID 169368208
2-chloro-N'-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]ethanimidamide
CID 169367518
3-[(1-amino-2-methoxyethylidene)amino]-4-methoxybenzoic acid
CID 154448738
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293
N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide
CID 169366176
5-bromo-2-(2,2-difluoroethoxy)benzoic acid
CID 60922935
N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide
CID 169369525
3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid
CID 61379968
N'-(4-acetyl-2-bromophenyl)-2-chloroethanimidamide
CID 169365573
3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid
CID 63928404

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid?
The IUPAC name of 3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid (CID 169367608) is 3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid.
What is the SMILES notation for 3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid?
The canonical SMILES for 3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid is N/C(CCl)=N/c1cc(C(=O)O)ccc1OCC(F)F.
What is the InChIKey of 3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid?
The InChIKey is RIXVDCMVKNBQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N2O3/c12-4-10(15)16-7-3-6(11(17)18)1-2-8(7)19-5-9(13)14/h1-3,9H,4-5H2,(H2,15,16)(H,17,18).
What are the key properties of 3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid?
3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid has a molecular weight of 292.67 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-2-chloroethylidene)amino]-4-(2,2-difluoroethoxy)benzoic acid is sourced from PubChem (CID 169367608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).