(2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile

C17H11BrF3NO — CID 135070690

IUPAC(2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile
SMILESN#C[C@@](CC(=O)c1ccccc1)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C17H11BrF3NO/c18-14-8-6-13(7-9-14)16(11-22,17(19,20)21)10-15(23)12-4-2-1-3-5-12/h1-9H,10H2/t16-/m0/s1
InChIKeyBOYHQMPQAVBIPZ-INIZCTEOSA-N
MW382.18 g/mol
LogP5.05
Rot. Bonds4

About (2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile

(2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile (PubChem CID 135070690) has the molecular formula C17H11BrF3NO and a molecular weight of 382.18 g/mol. Its IUPAC name is (2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile.

Molecular Properties

Compound Name(2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile
PubChem CID135070690
Molecular FormulaC17H11BrF3NO
Molecular Weight382.18 g/mol
Exact Mass381.00
IUPAC Name(2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile
SMILESN#C[C@@](CC(=O)c1ccccc1)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C17H11BrF3NO/c18-14-8-6-13(7-9-14)16(11-22,17(19,20)21)10-15(23)12-4-2-1-3-5-12/h1-9H,10H2/t16-/m0/s1
InChIKeyBOYHQMPQAVBIPZ-INIZCTEOSA-N
XLogP5.05
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.18
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile
CID 102346250
4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 53362933
3,3-dibromo-1,3-diphenylpropan-1-one
CID 175272967
bis(4-bromophenyl)-phenacylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727658
CID 175394574
CID 175394574
2-cyano-2,3-dihydroxy-3-phenacylbutanedioic acid
CID 150780403
CID 88763605
CID 88763605
2-phenacyl-2-phenylpropanedial
CID 175444896
3-[(4-bromophenyl)-difluoromethyl]benzoic acid
CID 116839938
(2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile
CID 979988
4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one
CID 132517986
1-(4-bromophenyl)-2-tritylsulfanylethanone
CID 4063241

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile?
The IUPAC name of (2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile (CID 135070690) is (2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile.
What is the SMILES notation for (2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile?
The canonical SMILES for (2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile is N#C[C@@](CC(=O)c1ccccc1)(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of (2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile?
The InChIKey is BOYHQMPQAVBIPZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H11BrF3NO/c18-14-8-6-13(7-9-14)16(11-22,17(19,20)21)10-15(23)12-4-2-1-3-5-12/h1-9H,10H2/t16-/m0/s1.
What are the key properties of (2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile?
(2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile has a molecular weight of 382.18 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile is sourced from PubChem (CID 135070690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).