(4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate

C14H9ClF3NO2 — CID 114857748

IUPAC(4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
SMILESNc1cc(F)c(F)cc1C(=O)OCc1ccc(Cl)cc1F
InChIInChI=1S/C14H9ClF3NO2/c15-8-2-1-7(10(16)3-8)6-21-14(20)9-4-11(17)12(18)5-13(9)19/h1-5H,6,19H2
InChIKeyDRXNYLDHTDHGTH-UHFFFAOYSA-N
MW315.68 g/mol
LogP3.70
Rot. Bonds3

About (4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate

(4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate (PubChem CID 114857748) has the molecular formula C14H9ClF3NO2 and a molecular weight of 315.68 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
PubChem CID114857748
Molecular FormulaC14H9ClF3NO2
Molecular Weight315.68 g/mol
Exact Mass315.03
IUPAC Name(4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
SMILESNc1cc(F)c(F)cc1C(=O)OCc1ccc(Cl)cc1F
InChIInChI=1S/C14H9ClF3NO2/c15-8-2-1-7(10(16)3-8)6-21-14(20)9-4-11(17)12(18)5-13(9)19/h1-5H,6,19H2
InChIKeyDRXNYLDHTDHGTH-UHFFFAOYSA-N
XLogP3.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 53.70
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-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
CID 115984109
(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate
CID 114857676
(2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate
CID 102619590
(4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 114857719
(5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 103049423
(2-fluoro-4-methoxyphenyl)methyl 2,4-diaminobenzoate
CID 102878337
(2,4-difluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 62197226
(2-carbamoylphenyl)methyl 2-amino-4-chlorobenzoate
CID 61322453
(4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 114857740
(4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate
CID 60731052
(3-chloro-4-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 103040783
(4-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 114348605

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate?
The IUPAC name of (4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate (CID 114857748) is (4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate.
What is the SMILES notation for (4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate?
The canonical SMILES for (4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate is Nc1cc(F)c(F)cc1C(=O)OCc1ccc(Cl)cc1F.
What is the InChIKey of (4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate?
The InChIKey is DRXNYLDHTDHGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO2/c15-8-2-1-7(10(16)3-8)6-21-14(20)9-4-11(17)12(18)5-13(9)19/h1-5H,6,19H2.
What are the key properties of (4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate?
(4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate has a molecular weight of 315.68 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate is sourced from PubChem (CID 114857748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).