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

C14H10Cl2FNO2 — CID 103049371

IUPAC(5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCc2cc(Cl)ccc2F)ccc1Cl
InChIInChI=1S/C14H10Cl2FNO2/c15-10-2-4-12(17)9(5-10)7-20-14(19)8-1-3-11(16)13(18)6-8/h1-6H,7,18H2
InChIKeyFUOTXEAMGOOCFP-UHFFFAOYSA-N
MW314.14 g/mol
LogP4.07
Rot. Bonds3

About (5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate

(5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate (PubChem CID 103049371) has the molecular formula C14H10Cl2FNO2 and a molecular weight of 314.14 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate
PubChem CID103049371
Molecular FormulaC14H10Cl2FNO2
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name(5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCc2cc(Cl)ccc2F)ccc1Cl
InChIInChI=1S/C14H10Cl2FNO2/c15-10-2-4-12(17)9(5-10)7-20-14(19)8-1-3-11(16)13(18)6-8/h1-6H,7,18H2
InChIKeyFUOTXEAMGOOCFP-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

(2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate
CID 16578139
(2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 115984089
(2-chlorophenyl)methyl 3-amino-4-fluorobenzoate
CID 61277657
(2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 63450673
(5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 103049423
[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate
CID 16578140
2-chloro-5-[(5-chloro-2-fluorophenyl)methoxy]aniline
CID 58022040
(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
CID 60644644
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 2571799
(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate
CID 114857676
(2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate
CID 102619590

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate?
The IUPAC name of (5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate (CID 103049371) is (5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for (5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate?
The canonical SMILES for (5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCc2cc(Cl)ccc2F)ccc1Cl.
What is the InChIKey of (5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate?
The InChIKey is FUOTXEAMGOOCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNO2/c15-10-2-4-12(17)9(5-10)7-20-14(19)8-1-3-11(16)13(18)6-8/h1-6H,7,18H2.
What are the key properties of (5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate?
(5-chloro-2-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 (5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 103049371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).