2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate

C27H21FN2O2 — CID 156849693

IUPAC2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate
SMILESCOC(=O)c1cc(N)ccc1-c1ccccc1.N#Cc1cc(-c2ccccc2)ccc1F
InChIInChI=1S/C14H13NO2.C13H8FN/c1-17-14(16)13-9-11(15)7-8-12(13)10-5-3-2-4-6-10;14-13-7-6-11(8-12(13)9-15)10-4-2-1-3-5-10/h2-9H,15H2,1H3;1-8H
InChIKeyDNNGQHMAXFEBBN-UHFFFAOYSA-N
MW424.48 g/mol
LogP6.09
Rot. Bonds3

About 2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate

2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate (PubChem CID 156849693) has the molecular formula C27H21FN2O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate.

Molecular Properties

Compound Name2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate
PubChem CID156849693
Molecular FormulaC27H21FN2O2
Molecular Weight424.48 g/mol
Exact Mass424.16
IUPAC Name2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate
SMILESCOC(=O)c1cc(N)ccc1-c1ccccc1.N#Cc1cc(-c2ccccc2)ccc1F
InChIInChI=1S/C14H13NO2.C13H8FN/c1-17-14(16)13-9-11(15)7-8-12(13)10-5-3-2-4-6-10;14-13-7-6-11(8-12(13)9-15)10-4-2-1-3-5-10/h2-9H,15H2,1H3;1-8H
InChIKeyDNNGQHMAXFEBBN-UHFFFAOYSA-N
XLogP6.09
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 56.09
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

methyl 4-amino-2-phenylbenzoate
CID 15406988
methyl 4-(2-cyano-5-phenylphenyl)benzoate
CID 138707085
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 3-cyano-2-fluoro-4-phenylbenzoate
CID 170991801
methyl 5-amino-2-(4-ethoxyphenyl)benzoate
CID 168665644
methyl 2-amino-5-(3-cyano-4-fluoroanilino)benzoate
CID 62316704
methyl 2-amino-4-phenylbenzoate
CID 53412316
methyl 4-amino-2-(4-fluorophenyl)benzoate
CID 18476027
methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547668
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
CID 159000318
2-fluoro-5-(4-methylphenyl)benzonitrile
CID 164513731

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate?
The IUPAC name of 2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate (CID 156849693) is 2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate.
What is the SMILES notation for 2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate?
The canonical SMILES for 2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate is COC(=O)c1cc(N)ccc1-c1ccccc1.N#Cc1cc(-c2ccccc2)ccc1F.
What is the InChIKey of 2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate?
The InChIKey is DNNGQHMAXFEBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2.C13H8FN/c1-17-14(16)13-9-11(15)7-8-12(13)10-5-3-2-4-6-10;14-13-7-6-11(8-12(13)9-15)10-4-2-1-3-5-10/h2-9H,15H2,1H3;1-8H.
What are the key properties of 2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate?
2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate has a molecular weight of 424.48 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate is sourced from PubChem (CID 156849693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).