4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-(trifluoromethyl)benzonitrile

C16H12BrF3N2 — CID 68928354

IUPAC4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@H](Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrF3N2/c1-10(11-2-5-13(17)6-3-11)22-14-7-4-12(9-21)15(8-14)16(18,19)20/h2-8,10,22H,1H3/t10-/m1/s1
InChIKeyULIKRPQYNNDXLY-SNVBAGLBSA-N
MW369.18 g/mol
LogP5.51
Rot. Bonds3

About 4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-(trifluoromethyl)benzonitrile

4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 68928354) has the molecular formula C16H12BrF3N2 and a molecular weight of 369.18 g/mol. Its IUPAC name is 4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID68928354
Molecular FormulaC16H12BrF3N2
Molecular Weight369.18 g/mol
Exact Mass368.01
IUPAC Name4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@H](Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrF3N2/c1-10(11-2-5-13(17)6-3-11)22-14-7-4-12(9-21)15(8-14)16(18,19)20/h2-8,10,22H,1H3/t10-/m1/s1
InChIKeyULIKRPQYNNDXLY-SNVBAGLBSA-N
XLogP5.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.18
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-(trifluoromethyl)benzonitrile (CID 68928354) is 4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-(trifluoromethyl)benzonitrile is C[C@@H](Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ULIKRPQYNNDXLY-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H12BrF3N2/c1-10(11-2-5-13(17)6-3-11)22-14-7-4-12(9-21)15(8-14)16(18,19)20/h2-8,10,22H,1H3/t10-/m1/s1.
What are the key properties of 4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 369.18 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 68928354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).