(2,6-difluorophenyl)methyl 3,5-diaminobenzoate

C14H12F2N2O2 — CID 114932965

IUPAC(2,6-difluorophenyl)methyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCc2c(F)cccc2F)c1
InChIInChI=1S/C14H12F2N2O2/c15-12-2-1-3-13(16)11(12)7-20-14(19)8-4-9(17)6-10(18)5-8/h1-6H,7,17-18H2
InChIKeyUBFLGJMSAXBNBP-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.49
Rot. Bonds3

About (2,6-difluorophenyl)methyl 3,5-diaminobenzoate

(2,6-difluorophenyl)methyl 3,5-diaminobenzoate (PubChem CID 114932965) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl 3,5-diaminobenzoate
PubChem CID114932965
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name(2,6-difluorophenyl)methyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCc2c(F)cccc2F)c1
InChIInChI=1S/C14H12F2N2O2/c15-12-2-1-3-13(16)11(12)7-20-14(19)8-4-9(17)6-10(18)5-8/h1-6H,7,17-18H2
InChIKeyUBFLGJMSAXBNBP-UHFFFAOYSA-N
XLogP2.49
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.49
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

(2,6-difluorophenyl)methyl 3-amino-5-bromobenzoate
CID 103993259
(2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate
CID 103993256
(3-bromo-2,6-difluorophenyl)methyl 3-amino-5-fluorobenzoate
CID 106269697
(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate
CID 114857676
(2-chloro-6-fluorophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359071
(2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 114933000
(2,3-dichlorophenyl)methyl 3,5-diaminobenzoate
CID 107309367
(2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665527
(2-fluorophenyl)methyl 3-amino-5-ethoxybenzoate
CID 81094701
(2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate
CID 61323117
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
(2,4,6-trimethylphenyl)methyl 3-aminobenzoate
CID 62548298

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl 3,5-diaminobenzoate?
The IUPAC name of (2,6-difluorophenyl)methyl 3,5-diaminobenzoate (CID 114932965) is (2,6-difluorophenyl)methyl 3,5-diaminobenzoate.
What is the SMILES notation for (2,6-difluorophenyl)methyl 3,5-diaminobenzoate?
The canonical SMILES for (2,6-difluorophenyl)methyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCc2c(F)cccc2F)c1.
What is the InChIKey of (2,6-difluorophenyl)methyl 3,5-diaminobenzoate?
The InChIKey is UBFLGJMSAXBNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c15-12-2-1-3-13(16)11(12)7-20-14(19)8-4-9(17)6-10(18)5-8/h1-6H,7,17-18H2.
What are the key properties of (2,6-difluorophenyl)methyl 3,5-diaminobenzoate?
(2,6-difluorophenyl)methyl 3,5-diaminobenzoate has a molecular weight of 278.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl 3,5-diaminobenzoate is sourced from PubChem (CID 114932965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).