(3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate

C14H10ClF2NO2 — CID 102979055

IUPAC(3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate
SMILESNc1ccc(C(=O)OCc2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C14H10ClF2NO2/c15-11-5-8(1-4-12(11)16)7-20-14(19)10-3-2-9(18)6-13(10)17/h1-6H,7,18H2
InChIKeyIZMRPEYWIXSSPD-UHFFFAOYSA-N
MW297.69 g/mol
LogP3.56
Rot. Bonds3

About (3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate

(3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate (PubChem CID 102979055) has the molecular formula C14H10ClF2NO2 and a molecular weight of 297.69 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate
PubChem CID102979055
Molecular FormulaC14H10ClF2NO2
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name(3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate
SMILESNc1ccc(C(=O)OCc2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C14H10ClF2NO2/c15-11-5-8(1-4-12(11)16)7-20-14(19)10-3-2-9(18)6-13(10)17/h1-6H,7,18H2
InChIKeyIZMRPEYWIXSSPD-UHFFFAOYSA-N
XLogP3.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-fluorophenyl)methyl 4-amino-2-methylbenzoate
CID 103040758
(3-chloro-4-fluorophenyl)methyl 5-amino-2-methylbenzoate
CID 103040742
(3-chloro-4-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 103040783
(3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 103040763
(4-fluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61236840
(3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate
CID 103040739
(3,4-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450120
[4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate
CID 115970023
(3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate
CID 103827129
(1-ethylpyrazol-4-yl)methyl 4-amino-2-fluorobenzoate
CID 62127871
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
(4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107885837

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate?
The IUPAC name of (3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate (CID 102979055) is (3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate.
What is the SMILES notation for (3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate?
The canonical SMILES for (3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate is Nc1ccc(C(=O)OCc2ccc(F)c(Cl)c2)c(F)c1.
What is the InChIKey of (3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate?
The InChIKey is IZMRPEYWIXSSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO2/c15-11-5-8(1-4-12(11)16)7-20-14(19)10-3-2-9(18)6-13(10)17/h1-6H,7,18H2.
What are the key properties of (3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate?
(3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate has a molecular weight of 297.69 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate is sourced from PubChem (CID 102979055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).