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

C14H12ClFN2O2 — CID 61323117

IUPAC(2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCc2ccc(F)cc2Cl)c1
InChIInChI=1S/C14H12ClFN2O2/c15-13-5-10(16)2-1-8(13)7-20-14(19)9-3-11(17)6-12(18)4-9/h1-6H,7,17-18H2
InChIKeyFFOKDTPGWCCKKY-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.00
Rot. Bonds3

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

(2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate (PubChem CID 61323117) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate
PubChem CID61323117
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name(2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCc2ccc(F)cc2Cl)c1
InChIInChI=1S/C14H12ClFN2O2/c15-13-5-10(16)2-1-8(13)7-20-14(19)9-3-11(17)6-12(18)4-9/h1-6H,7,17-18H2
InChIKeyFFOKDTPGWCCKKY-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-amino-5-fluoro-4-methylbenzoate
CID 61315278
(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate
CID 114857676
(2-chloro-4-fluorophenyl)methyl 3-methoxybenzoate
CID 2215684
(2,3-dichlorophenyl)methyl 3,5-diaminobenzoate
CID 107309367
(2-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816495
(2-chloro-4-fluorophenyl)methyl 2-amino-6-methoxybenzoate
CID 81395079
(2-chloro-4-fluorophenyl)methyl pyridine-2-carboxylate
CID 2214206
(2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate
CID 29169259
(4-carbamoyl-2-chlorophenyl)methyl 4-aminobenzoate
CID 102669562
(2-chloro-4-fluorophenyl)methyl 2-(2-aminophenyl)acetate
CID 61321843
(2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate
CID 102669615
(2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate
CID 55307502

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate (CID 61323117) is (2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCc2ccc(F)cc2Cl)c1.
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate?
The InChIKey is FFOKDTPGWCCKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c15-13-5-10(16)2-1-8(13)7-20-14(19)9-3-11(17)6-12(18)4-9/h1-6H,7,17-18H2.
What are the key properties of (2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate?
(2-chloro-4-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 (2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate is sourced from PubChem (CID 61323117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).