(4-chloro-3-fluorophenyl)methyl 3-aminobenzoate

C14H11ClFNO2 — CID 102801945

IUPAC(4-chloro-3-fluorophenyl)methyl 3-aminobenzoate
SMILESNc1cccc(C(=O)OCc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C14H11ClFNO2/c15-12-5-4-9(6-13(12)16)8-19-14(18)10-2-1-3-11(17)7-10/h1-7H,8,17H2
InChIKeyYNRACJRETGSVRM-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.42
Rot. Bonds3

About (4-chloro-3-fluorophenyl)methyl 3-aminobenzoate

(4-chloro-3-fluorophenyl)methyl 3-aminobenzoate (PubChem CID 102801945) has the molecular formula C14H11ClFNO2 and a molecular weight of 279.70 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)methyl 3-aminobenzoate.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)methyl 3-aminobenzoate
PubChem CID102801945
Molecular FormulaC14H11ClFNO2
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC Name(4-chloro-3-fluorophenyl)methyl 3-aminobenzoate
SMILESNc1cccc(C(=O)OCc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C14H11ClFNO2/c15-12-5-4-9(6-13(12)16)8-19-14(18)10-2-1-3-11(17)7-10/h1-7H,8,17H2
InChIKeyYNRACJRETGSVRM-UHFFFAOYSA-N
XLogP3.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.42
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

(4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate
CID 107885829
(3-bromo-4-fluorophenyl)methyl 3-aminobenzoate
CID 61238364
(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate
CID 107885824
(4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107885837
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536
benzyl 3-aminobenzoate;methanol
CID 142867139
[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate
CID 16578140
(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 107885804
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631
(2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 115984089
(3-fluoro-4-methoxyphenyl)methyl 3-hydroxybenzoate
CID 2627760

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)methyl 3-aminobenzoate?
The IUPAC name of (4-chloro-3-fluorophenyl)methyl 3-aminobenzoate (CID 102801945) is (4-chloro-3-fluorophenyl)methyl 3-aminobenzoate.
What is the SMILES notation for (4-chloro-3-fluorophenyl)methyl 3-aminobenzoate?
The canonical SMILES for (4-chloro-3-fluorophenyl)methyl 3-aminobenzoate is Nc1cccc(C(=O)OCc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of (4-chloro-3-fluorophenyl)methyl 3-aminobenzoate?
The InChIKey is YNRACJRETGSVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2/c15-12-5-4-9(6-13(12)16)8-19-14(18)10-2-1-3-11(17)7-10/h1-7H,8,17H2.
What are the key properties of (4-chloro-3-fluorophenyl)methyl 3-aminobenzoate?
(4-chloro-3-fluorophenyl)methyl 3-aminobenzoate has a molecular weight of 279.70 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)methyl 3-aminobenzoate is sourced from PubChem (CID 102801945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).