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

C16H13FN2O2 — CID 107119246

IUPAC(3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OCc2cccc(C#N)c2F)ccc1N
InChIInChI=1S/C16H13FN2O2/c1-10-7-11(5-6-14(10)19)16(20)21-9-13-4-2-3-12(8-18)15(13)17/h2-7H,9,19H2,1H3
InChIKeyFXLCOZHTKVPZCZ-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.94
Rot. Bonds3

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

(3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate (PubChem CID 107119246) 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-3-methylbenzoate.

Molecular Properties

Compound Name(3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
PubChem CID107119246
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name(3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OCc2cccc(C#N)c2F)ccc1N
InChIInChI=1S/C16H13FN2O2/c1-10-7-11(5-6-14(10)19)16(20)21-9-13-4-2-3-12(8-18)15(13)17/h2-7H,9,19H2,1H3
InChIKeyFXLCOZHTKVPZCZ-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 4-amino-2-methylbenzoate
CID 103913190
(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate
CID 104794363
(3-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate
CID 107119254
4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673922
(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320680
(2-cyanophenyl)methyl 2-amino-5-methylbenzoate
CID 60768737
(4-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61322774
3-amino-4-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107118752
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107113741
(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-chlorobenzoate
CID 104794399
(2-fluorophenyl)methyl 4-fluoro-3-methylbenzoate
CID 63283831

Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate?
The IUPAC name of (3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate (CID 107119246) is (3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate.
What is the SMILES notation for (3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate?
The canonical SMILES for (3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate is Cc1cc(C(=O)OCc2cccc(C#N)c2F)ccc1N.
What is the InChIKey of (3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate?
The InChIKey is FXLCOZHTKVPZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-10-7-11(5-6-14(10)19)16(20)21-9-13-4-2-3-12(8-18)15(13)17/h2-7H,9,19H2,1H3.
What are the key properties of (3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate?
(3-cyano-2-fluorophenyl)methyl 4-amino-3-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-3-methylbenzoate is sourced from PubChem (CID 107119246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).