(5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate

C14H12F2N2O2 — CID 102878379

IUPAC(5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate
SMILESCc1cncc(COC(=O)c2cc(N)c(F)cc2F)c1
InChIInChI=1S/C14H12F2N2O2/c1-8-2-9(6-18-5-8)7-20-14(19)10-3-13(17)12(16)4-11(10)15/h2-6H,7,17H2,1H3
InChIKeyXIANCTCLOBGFIK-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.61
Rot. Bonds3

About (5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate

(5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate (PubChem CID 102878379) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is (5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate.

Molecular Properties

Compound Name(5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate
PubChem CID102878379
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name(5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate
SMILESCc1cncc(COC(=O)c2cc(N)c(F)cc2F)c1
InChIInChI=1S/C14H12F2N2O2/c1-8-2-9(6-18-5-8)7-20-14(19)10-3-13(17)12(16)4-11(10)15/h2-6H,7,17H2,1H3
InChIKeyXIANCTCLOBGFIK-UHFFFAOYSA-N
XLogP2.61
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(5-methyl-3-pyridinyl)methyl 5-amino-2-methylbenzoate
CID 102878370
(5-methyl-3-pyridinyl)methyl 2-amino-5-methoxybenzoate
CID 102878358
(5-methyl-3-pyridinyl)methyl 5-amino-2-methoxybenzoate
CID 102878333
(5-methyl-3-pyridinyl)methyl 2-amino-3-methoxybenzoate
CID 102878407
(3-bromo-5-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 79700745
(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61316764
(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700445
(4-bromophenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700330
4-methoxybutyl 5-amino-2,4-difluorobenzoate
CID 113437092
(2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61315619
(6-methoxy-2-pyridinyl)methyl 5-amino-2,4-difluorobenzoate
CID 63984933
2-methylbutyl 5-amino-2,4-difluorobenzoate
CID 55036956

Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate?
The IUPAC name of (5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate (CID 102878379) is (5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate.
What is the SMILES notation for (5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate?
The canonical SMILES for (5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate is Cc1cncc(COC(=O)c2cc(N)c(F)cc2F)c1.
What is the InChIKey of (5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate?
The InChIKey is XIANCTCLOBGFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c1-8-2-9(6-18-5-8)7-20-14(19)10-3-13(17)12(16)4-11(10)15/h2-6H,7,17H2,1H3.
What are the key properties of (5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate?
(5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate has a molecular weight of 278.26 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3-pyridinyl)methyl 5-amino-2,4-difluorobenzoate is sourced from PubChem (CID 102878379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).