(2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile

C10H5BrF3NO — CID 86314935

IUPAC(2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
SMILESN#C[C@H](C(=O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C10H5BrF3NO/c11-7-3-1-6(2-4-7)8(5-15)9(16)10(12,13)14/h1-4,8H/t8-/m0/s1
InChIKeyQDPGFJNPGSEFBX-QMMMGPOBSA-N
MW292.05 g/mol
LogP3.19
Rot. Bonds2

About (2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile

(2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile (PubChem CID 86314935) has the molecular formula C10H5BrF3NO and a molecular weight of 292.05 g/mol. Its IUPAC name is (2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
PubChem CID86314935
Molecular FormulaC10H5BrF3NO
Molecular Weight292.05 g/mol
Exact Mass290.95
IUPAC Name(2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
SMILESN#C[C@H](C(=O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C10H5BrF3NO/c11-7-3-1-6(2-4-7)8(5-15)9(16)10(12,13)14/h1-4,8H/t8-/m0/s1
InChIKeyQDPGFJNPGSEFBX-QMMMGPOBSA-N
XLogP3.19
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.05
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-2-cyanoacetamide
CID 122640537
(2S)-2-(4-bromophenyl)-4-methyl-3-oxopentanenitrile
CID 93260204
2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 66875056
(2S)-2-(4-bromophenyl)-3-oxopentanenitrile
CID 93025651
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 15613829
2-(4-bromophenyl)-3-(2,6-difluorophenyl)-3-oxopropanenitrile
CID 43334116
3-(2-bromo-5-fluorophenyl)-2-(4-bromophenyl)-3-oxopropanenitrile
CID 43334126
(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 86318932
2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile
CID 106687422
3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829978
2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 43334122

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile?
The IUPAC name of (2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile (CID 86314935) is (2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile.
What is the SMILES notation for (2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile?
The canonical SMILES for (2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile is N#C[C@H](C(=O)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of (2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile?
The InChIKey is QDPGFJNPGSEFBX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H5BrF3NO/c11-7-3-1-6(2-4-7)8(5-15)9(16)10(12,13)14/h1-4,8H/t8-/m0/s1.
What are the key properties of (2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile?
(2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile has a molecular weight of 292.05 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile is sourced from PubChem (CID 86314935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).