(2R)-2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile

C21H13BrFNO — CID 1488458

IUPAC(2R)-2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile
SMILESN#C[C@@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H13BrFNO/c22-18-9-5-15(6-10-18)20(13-24)14-1-3-16(4-2-14)21(25)17-7-11-19(23)12-8-17/h1-12,20H/t20-/m1/s1
InChIKeyQTSIFHDNKNOOTD-HXUWFJFHSA-N
MW394.24 g/mol
LogP5.47
Rot. Bonds4

About (2R)-2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile

(2R)-2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile (PubChem CID 1488458) has the molecular formula C21H13BrFNO and a molecular weight of 394.24 g/mol. Its IUPAC name is (2R)-2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile.

Molecular Properties

Compound Name(2R)-2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile
PubChem CID1488458
Molecular FormulaC21H13BrFNO
Molecular Weight394.24 g/mol
Exact Mass393.02
IUPAC Name(2R)-2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile
SMILESN#C[C@@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H13BrFNO/c22-18-9-5-15(6-10-18)20(13-24)14-1-3-16(4-2-14)21(25)17-7-11-19(23)12-8-17/h1-12,20H/t20-/m1/s1
InChIKeyQTSIFHDNKNOOTD-HXUWFJFHSA-N
XLogP5.47
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.24
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile?
The IUPAC name of (2R)-2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile (CID 1488458) is (2R)-2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile.
What is the SMILES notation for (2R)-2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile?
The canonical SMILES for (2R)-2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile is N#C[C@@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile?
The InChIKey is QTSIFHDNKNOOTD-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H13BrFNO/c22-18-9-5-15(6-10-18)20(13-24)14-1-3-16(4-2-14)21(25)17-7-11-19(23)12-8-17/h1-12,20H/t20-/m1/s1.
What are the key properties of (2R)-2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile?
(2R)-2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile has a molecular weight of 394.24 g/mol, XLogP of 5.47, 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)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile is sourced from PubChem (CID 1488458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).