(3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate

C14H12ClFN2O2 — CID 102858189

IUPAC(3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate
SMILESNc1ccc(C(=O)OCc2cccc(Cl)c2F)c(N)c1
InChIInChI=1S/C14H12ClFN2O2/c15-11-3-1-2-8(13(11)16)7-20-14(19)10-5-4-9(17)6-12(10)18/h1-6H,7,17-18H2
InChIKeyYAMUZUMXGFPVKX-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.00
Rot. Bonds3

About (3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate

(3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate (PubChem CID 102858189) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate
PubChem CID102858189
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name(3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate
SMILESNc1ccc(C(=O)OCc2cccc(Cl)c2F)c(N)c1
InChIInChI=1S/C14H12ClFN2O2/c15-11-3-1-2-8(13(11)16)7-20-14(19)10-5-4-9(17)6-12(10)18/h1-6H,7,17-18H2
InChIKeyYAMUZUMXGFPVKX-UHFFFAOYSA-N
XLogP3.00
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.00
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

(2,3-difluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61238817
(3-chloro-2-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199283
(3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 102858198
(3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate
CID 102858239
(3-chloro-2-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate
CID 102858217
(2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
CID 115984109
(3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate
CID 103913190
(2,6-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450771
(2-methylphenyl)methyl 4-amino-2-chlorobenzoate
CID 61238994
(2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate
CID 102878337
(2-chlorophenyl)methyl 4-fluoro-2-methylbenzoate
CID 113400401
(2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61315619

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate?
The IUPAC name of (3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate (CID 102858189) is (3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate.
What is the SMILES notation for (3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate?
The canonical SMILES for (3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate is Nc1ccc(C(=O)OCc2cccc(Cl)c2F)c(N)c1.
What is the InChIKey of (3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate?
The InChIKey is YAMUZUMXGFPVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c15-11-3-1-2-8(13(11)16)7-20-14(19)10-5-4-9(17)6-12(10)18/h1-6H,7,17-18H2.
What are the key properties of (3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate?
(3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate has a molecular weight of 294.71 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate is sourced from PubChem (CID 102858189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).