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

C14H10Cl2FNO2 — CID 115984089

IUPAC(2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCc2cccc(F)c2Cl)ccc1Cl
InChIInChI=1S/C14H10Cl2FNO2/c15-10-5-4-8(6-12(10)18)14(19)20-7-9-2-1-3-11(17)13(9)16/h1-6H,7,18H2
InChIKeyIKRAZMXGVGDVLC-UHFFFAOYSA-N
MW314.14 g/mol
LogP4.07
Rot. Bonds3

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

(2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate (PubChem CID 115984089) has the molecular formula C14H10Cl2FNO2 and a molecular weight of 314.14 g/mol. Its IUPAC name is (2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate
PubChem CID115984089
Molecular FormulaC14H10Cl2FNO2
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name(2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCc2cccc(F)c2Cl)ccc1Cl
InChIInChI=1S/C14H10Cl2FNO2/c15-10-5-4-8(6-12(10)18)14(19)20-7-9-2-1-3-11(17)13(9)16/h1-6H,7,18H2
InChIKeyIKRAZMXGVGDVLC-UHFFFAOYSA-N
XLogP4.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 54.07
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

(5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 103049371
(2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate
CID 115984102
(2-chlorophenyl)methyl 3-amino-4-fluorobenzoate
CID 61277657
(2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
CID 115984109
(2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate
CID 16578139
[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate
CID 16578140
(3-chloro-2-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate
CID 102858217
(2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 63450673
(2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate
CID 103993256
(2,3-dichlorophenyl)methyl 3,5-diaminobenzoate
CID 107309367
(2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665527
(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-chlorobenzoate
CID 104794399

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate?
The IUPAC name of (2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate (CID 115984089) is (2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for (2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate?
The canonical SMILES for (2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCc2cccc(F)c2Cl)ccc1Cl.
What is the InChIKey of (2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate?
The InChIKey is IKRAZMXGVGDVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNO2/c15-10-5-4-8(6-12(10)18)14(19)20-7-9-2-1-3-11(17)13(9)16/h1-6H,7,18H2.
What are the key properties of (2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate?
(2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate has a molecular weight of 314.14 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 115984089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).