methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate

C14H11ClF2N2O2 — CID 107192840

IUPACmethyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Nc1cc(F)ccc1F
InChIInChI=1S/C14H11ClF2N2O2/c1-21-14(20)9-5-8(18)6-10(15)13(9)19-12-4-7(16)2-3-11(12)17/h2-6,19H,18H2,1H3
InChIKeyAJQIZKNLCCHDHB-UHFFFAOYSA-N
MW312.70 g/mol
LogP3.73
Rot. Bonds3

About methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate

methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate (PubChem CID 107192840) has the molecular formula C14H11ClF2N2O2 and a molecular weight of 312.70 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate
PubChem CID107192840
Molecular FormulaC14H11ClF2N2O2
Molecular Weight312.70 g/mol
Exact Mass312.05
IUPAC Namemethyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Nc1cc(F)ccc1F
InChIInChI=1S/C14H11ClF2N2O2/c1-21-14(20)9-5-8(18)6-10(15)13(9)19-12-4-7(16)2-3-11(12)17/h2-6,19H,18H2,1H3
InChIKeyAJQIZKNLCCHDHB-UHFFFAOYSA-N
XLogP3.73
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.70
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate
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5-amino-3-chloro-2-(2-fluoro-5-methoxyanilino)benzamide
CID 107196316
methyl 5-amino-3-chloro-2-(2-fluoro-6-methylanilino)benzoate
CID 107196864
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135
5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoic acid
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5-amino-3-chloro-2-(2-chloro-4-fluoroanilino)benzamide
CID 107192270
methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate
CID 107194293
5-amino-3-chloro-2-(4-fluoro-2-methylanilino)benzamide
CID 107193351
5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid
CID 107193652
5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid
CID 107195694
methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate
CID 107198080
methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate
CID 107531013

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate (CID 107192840) is methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate is COC(=O)c1cc(N)cc(Cl)c1Nc1cc(F)ccc1F.
What is the InChIKey of methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate?
The InChIKey is AJQIZKNLCCHDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2O2/c1-21-14(20)9-5-8(18)6-10(15)13(9)19-12-4-7(16)2-3-11(12)17/h2-6,19H,18H2,1H3.
What are the key properties of methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate?
methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate has a molecular weight of 312.70 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate is sourced from PubChem (CID 107192840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).