2-[2-amino-3-(4-fluorobenzoyl)-5-methylphenyl]acetonitrile

C16H13FN2O — CID 19867773

IUPAC2-[2-amino-3-(4-fluorobenzoyl)-5-methylphenyl]acetonitrile
SMILESCc1cc(CC#N)c(N)c(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H13FN2O/c1-10-8-12(6-7-18)15(19)14(9-10)16(20)11-2-4-13(17)5-3-11/h2-5,8-9H,6,19H2,1H3
InChIKeyUTZRLBBRUQLDOG-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.01
Rot. Bonds3

About 2-[2-amino-3-(4-fluorobenzoyl)-5-methylphenyl]acetonitrile

2-[2-amino-3-(4-fluorobenzoyl)-5-methylphenyl]acetonitrile (PubChem CID 19867773) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[2-amino-3-(4-fluorobenzoyl)-5-methylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-3-(4-fluorobenzoyl)-5-methylphenyl]acetonitrile
PubChem CID19867773
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name2-[2-amino-3-(4-fluorobenzoyl)-5-methylphenyl]acetonitrile
SMILESCc1cc(CC#N)c(N)c(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H13FN2O/c1-10-8-12(6-7-18)15(19)14(9-10)16(20)11-2-4-13(17)5-3-11/h2-5,8-9H,6,19H2,1H3
InChIKeyUTZRLBBRUQLDOG-UHFFFAOYSA-N
XLogP3.01
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Nepafenac
CID 151075
2-Aminobenzophenone
CID 76080
2-Amino-5-methylbenzophenone
CID 87335
(2-Amino-5-fluorophenyl)(phenyl)methanone
CID 778082
2-Amino-4'-fluorobenzophenone
CID 9837287
2-Amino-5-phenylbenzamide
CID 11600944
2-Amino-5-(4-fluorophenyl)benzamide
CID 25190922
2-(3-fluorophenyl)-6-methyl-1H-quinolin-4-one
CID 9547812
Benzophenone, 4-amino-3-methyl-
CID 21052
1-(2-Amino-5-fluorophenyl)ethan-1-one
CID 13563532
3-Acetyl-4-aminobenzonitrile
CID 45086187
2-(2,4-difluorophenyl)-6-methyl-1H-quinolin-4-one
CID 9547820

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(4-fluorobenzoyl)-5-methylphenyl]acetonitrile?
The IUPAC name of 2-[2-amino-3-(4-fluorobenzoyl)-5-methylphenyl]acetonitrile (CID 19867773) is 2-[2-amino-3-(4-fluorobenzoyl)-5-methylphenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-3-(4-fluorobenzoyl)-5-methylphenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-3-(4-fluorobenzoyl)-5-methylphenyl]acetonitrile is Cc1cc(CC#N)c(N)c(C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 2-[2-amino-3-(4-fluorobenzoyl)-5-methylphenyl]acetonitrile?
The InChIKey is UTZRLBBRUQLDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O/c1-10-8-12(6-7-18)15(19)14(9-10)16(20)11-2-4-13(17)5-3-11/h2-5,8-9H,6,19H2,1H3.
What are the key properties of 2-[2-amino-3-(4-fluorobenzoyl)-5-methylphenyl]acetonitrile?
2-[2-amino-3-(4-fluorobenzoyl)-5-methylphenyl]acetonitrile has a molecular weight of 268.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(4-fluorobenzoyl)-5-methylphenyl]acetonitrile is sourced from PubChem (CID 19867773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).