(3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate

C16H13FN2O2 — CID 103913190

IUPAC(3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate
SMILESCc1cc(N)ccc1C(=O)OCc1cccc(C#N)c1F
InChIInChI=1S/C16H13FN2O2/c1-10-7-13(19)5-6-14(10)16(20)21-9-12-4-2-3-11(8-18)15(12)17/h2-7H,9,19H2,1H3
InChIKeyBCZQKIYBNQJZID-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.94
Rot. Bonds3

About (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate

(3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate (PubChem CID 103913190) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate.

Molecular Properties

Compound Name(3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate
PubChem CID103913190
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name(3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate
SMILESCc1cc(N)ccc1C(=O)OCc1cccc(C#N)c1F
InChIInChI=1S/C16H13FN2O2/c1-10-7-13(19)5-6-14(10)16(20)21-9-12-4-2-3-11(8-18)15(12)17/h2-7H,9,19H2,1H3
InChIKeyBCZQKIYBNQJZID-UHFFFAOYSA-N
XLogP2.94
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate
CID 107119254
(3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 107119246
(3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate
CID 102858189
(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate
CID 115578116
4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673922
(2,6-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450771
(2,3-difluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61238817
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
(2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297939
3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113722
(2-cyanophenyl)methyl 2-amino-5-methylbenzoate
CID 60768737
3-amino-4-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107118752

Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate?
The IUPAC name of (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate (CID 103913190) is (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate.
What is the SMILES notation for (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate?
The canonical SMILES for (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate is Cc1cc(N)ccc1C(=O)OCc1cccc(C#N)c1F.
What is the InChIKey of (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate?
The InChIKey is BCZQKIYBNQJZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-10-7-13(19)5-6-14(10)16(20)21-9-12-4-2-3-11(8-18)15(12)17/h2-7H,9,19H2,1H3.
What are the key properties of (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate?
(3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate has a molecular weight of 284.29 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate is sourced from PubChem (CID 103913190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).