2-(3-fluoro-4-phenylphenyl)-2-methylpropanedinitrile

C16H11FN2 — CID 175411636

IUPAC2-(3-fluoro-4-phenylphenyl)-2-methylpropanedinitrile
SMILESCC(C#N)(C#N)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C16H11FN2/c1-16(10-18,11-19)13-7-8-14(15(17)9-13)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyDNEGMONCKHMRAD-UHFFFAOYSA-N
MW250.28 g/mol
LogP3.80
Rot. Bonds2

About 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedinitrile

2-(3-fluoro-4-phenylphenyl)-2-methylpropanedinitrile (PubChem CID 175411636) has the molecular formula C16H11FN2 and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedinitrile.

Molecular Properties

Compound Name2-(3-fluoro-4-phenylphenyl)-2-methylpropanedinitrile
PubChem CID175411636
Molecular FormulaC16H11FN2
Molecular Weight250.28 g/mol
Exact Mass250.09
IUPAC Name2-(3-fluoro-4-phenylphenyl)-2-methylpropanedinitrile
SMILESCC(C#N)(C#N)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C16H11FN2/c1-16(10-18,11-19)13-7-8-14(15(17)9-13)12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyDNEGMONCKHMRAD-UHFFFAOYSA-N
XLogP3.80
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedinitrile?
The IUPAC name of 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedinitrile (CID 175411636) is 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedinitrile.
What is the SMILES notation for 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedinitrile?
The canonical SMILES for 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedinitrile is CC(C#N)(C#N)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedinitrile?
The InChIKey is DNEGMONCKHMRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2/c1-16(10-18,11-19)13-7-8-14(15(17)9-13)12-5-3-2-4-6-12/h2-9H,1H3.
What are the key properties of 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedinitrile?
2-(3-fluoro-4-phenylphenyl)-2-methylpropanedinitrile has a molecular weight of 250.28 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedinitrile is sourced from PubChem (CID 175411636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).