2-(2-bromoanilino)-2-[2-(trifluoromethyl)phenyl]acetonitrile

C15H10BrF3N2 — CID 61005001

IUPAC2-(2-bromoanilino)-2-[2-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(Nc1ccccc1Br)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H10BrF3N2/c16-12-7-3-4-8-13(12)21-14(9-20)10-5-1-2-6-11(10)15(17,18)19/h1-8,14,21H
InChIKeyCGSZDKNNAUYDNL-UHFFFAOYSA-N
MW355.16 g/mol
LogP5.14
Rot. Bonds3

About 2-(2-bromoanilino)-2-[2-(trifluoromethyl)phenyl]acetonitrile

2-(2-bromoanilino)-2-[2-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 61005001) has the molecular formula C15H10BrF3N2 and a molecular weight of 355.16 g/mol. Its IUPAC name is 2-(2-bromoanilino)-2-[2-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(2-bromoanilino)-2-[2-(trifluoromethyl)phenyl]acetonitrile
PubChem CID61005001
Molecular FormulaC15H10BrF3N2
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name2-(2-bromoanilino)-2-[2-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(Nc1ccccc1Br)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H10BrF3N2/c16-12-7-3-4-8-13(12)21-14(9-20)10-5-1-2-6-11(10)15(17,18)19/h1-8,14,21H
InChIKeyCGSZDKNNAUYDNL-UHFFFAOYSA-N
XLogP5.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.16
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-2-[2-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-(2-bromoanilino)-2-[2-(trifluoromethyl)phenyl]acetonitrile (CID 61005001) is 2-(2-bromoanilino)-2-[2-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-(2-bromoanilino)-2-[2-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-(2-bromoanilino)-2-[2-(trifluoromethyl)phenyl]acetonitrile is N#CC(Nc1ccccc1Br)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(2-bromoanilino)-2-[2-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is CGSZDKNNAUYDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2/c16-12-7-3-4-8-13(12)21-14(9-20)10-5-1-2-6-11(10)15(17,18)19/h1-8,14,21H.
What are the key properties of 2-(2-bromoanilino)-2-[2-(trifluoromethyl)phenyl]acetonitrile?
2-(2-bromoanilino)-2-[2-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 355.16 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-2-[2-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 61005001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).