2-[3,5-bis(trifluoromethyl)anilino]-2-phenylacetonitrile

C16H10F6N2 — CID 2732644

IUPAC2-[3,5-bis(trifluoromethyl)anilino]-2-phenylacetonitrile
SMILESN#CC(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C16H10F6N2/c17-15(18,19)11-6-12(16(20,21)22)8-13(7-11)24-14(9-23)10-4-2-1-3-5-10/h1-8,14,24H
InChIKeyURODBIOXQDKVQS-UHFFFAOYSA-N
MW344.26 g/mol
LogP5.40
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)anilino]-2-phenylacetonitrile

2-[3,5-bis(trifluoromethyl)anilino]-2-phenylacetonitrile (PubChem CID 2732644) has the molecular formula C16H10F6N2 and a molecular weight of 344.26 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)anilino]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)anilino]-2-phenylacetonitrile
PubChem CID2732644
Molecular FormulaC16H10F6N2
Molecular Weight344.26 g/mol
Exact Mass344.07
IUPAC Name2-[3,5-bis(trifluoromethyl)anilino]-2-phenylacetonitrile
SMILESN#CC(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C16H10F6N2/c17-15(18,19)11-6-12(16(20,21)22)8-13(7-11)24-14(9-23)10-4-2-1-3-5-10/h1-8,14,24H
InChIKeyURODBIOXQDKVQS-UHFFFAOYSA-N
XLogP5.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.26
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)anilino]-2-phenylacetonitrile?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)anilino]-2-phenylacetonitrile (CID 2732644) is 2-[3,5-bis(trifluoromethyl)anilino]-2-phenylacetonitrile.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)anilino]-2-phenylacetonitrile?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)anilino]-2-phenylacetonitrile is N#CC(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)anilino]-2-phenylacetonitrile?
The InChIKey is URODBIOXQDKVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2/c17-15(18,19)11-6-12(16(20,21)22)8-13(7-11)24-14(9-23)10-4-2-1-3-5-10/h1-8,14,24H.
What are the key properties of 2-[3,5-bis(trifluoromethyl)anilino]-2-phenylacetonitrile?
2-[3,5-bis(trifluoromethyl)anilino]-2-phenylacetonitrile has a molecular weight of 344.26 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)anilino]-2-phenylacetonitrile is sourced from PubChem (CID 2732644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).