(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate

C14H12ClFN2O2 — CID 114857676

IUPAC(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCc2ccc(Cl)cc2F)c1
InChIInChI=1S/C14H12ClFN2O2/c15-10-2-1-8(13(16)5-10)7-20-14(19)9-3-11(17)6-12(18)4-9/h1-6H,7,17-18H2
InChIKeyJDJBSBOKHWAFCO-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.00
Rot. Bonds3

About (4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate

(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate (PubChem CID 114857676) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate
PubChem CID114857676
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCc2ccc(Cl)cc2F)c1
InChIInChI=1S/C14H12ClFN2O2/c15-10-2-1-8(13(16)5-10)7-20-14(19)9-3-11(17)6-12(18)4-9/h1-6H,7,17-18H2
InChIKeyJDJBSBOKHWAFCO-UHFFFAOYSA-N
XLogP3.00
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate
CID 61323117
(4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
CID 114857748
(4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 114857719
(2,6-difluorophenyl)methyl 3,5-diaminobenzoate
CID 114932965
(2,3-dichlorophenyl)methyl 3,5-diaminobenzoate
CID 107309367
(4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 114857740
(5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 103049371
(2-fluoro-4-methoxyphenyl)methyl 4-aminobenzoate
CID 102878330
(3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate
CID 102858239
(2-fluorophenyl)methyl 3-amino-5-ethoxybenzoate
CID 81094701
(2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate
CID 16578139
methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate
CID 114850858

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate?
The IUPAC name of (4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate (CID 114857676) is (4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate.
What is the SMILES notation for (4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate?
The canonical SMILES for (4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCc2ccc(Cl)cc2F)c1.
What is the InChIKey of (4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate?
The InChIKey is JDJBSBOKHWAFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c15-10-2-1-8(13(16)5-10)7-20-14(19)9-3-11(17)6-12(18)4-9/h1-6H,7,17-18H2.
What are the key properties of (4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate?
(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate has a molecular weight of 294.71 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate is sourced from PubChem (CID 114857676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).