3-[2-[2-bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile

C16H11BrF3NO — CID 172603252

IUPAC3-[2-[2-bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile
SMILESN#Cc1cccc(C(O)Cc2cc(C(F)(F)F)ccc2Br)c1
InChIInChI=1S/C16H11BrF3NO/c17-14-5-4-13(16(18,19)20)7-12(14)8-15(22)11-3-1-2-10(6-11)9-21/h1-7,15,22H,8H2
InChIKeyPFPXAPGSNAPEOA-UHFFFAOYSA-N
MW370.17 g/mol
LogP4.62
Rot. Bonds3

About 3-[2-[2-bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile

3-[2-[2-bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile (PubChem CID 172603252) has the molecular formula C16H11BrF3NO and a molecular weight of 370.17 g/mol. Its IUPAC name is 3-[2-[2-bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[2-bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile
PubChem CID172603252
Molecular FormulaC16H11BrF3NO
Molecular Weight370.17 g/mol
Exact Mass369.00
IUPAC Name3-[2-[2-bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile
SMILESN#Cc1cccc(C(O)Cc2cc(C(F)(F)F)ccc2Br)c1
InChIInChI=1S/C16H11BrF3NO/c17-14-5-4-13(16(18,19)20)7-12(14)8-15(22)11-3-1-2-10(6-11)9-21/h1-7,15,22H,8H2
InChIKeyPFPXAPGSNAPEOA-UHFFFAOYSA-N
XLogP4.62
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-[2-[2-bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile (CID 172603252) is 3-[2-[2-bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-[2-[2-bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-[2-[2-bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile is N#Cc1cccc(C(O)Cc2cc(C(F)(F)F)ccc2Br)c1.
What is the InChIKey of 3-[2-[2-bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile?
The InChIKey is PFPXAPGSNAPEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3NO/c17-14-5-4-13(16(18,19)20)7-12(14)8-15(22)11-3-1-2-10(6-11)9-21/h1-7,15,22H,8H2.
What are the key properties of 3-[2-[2-bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile?
3-[2-[2-bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile has a molecular weight of 370.17 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-bromo-5-(trifluoromethyl)phenyl]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 172603252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).