4-(3,3,3-trifluoro-1-hydroxypropyl)benzonitrile

C10H8F3NO — CID 156763878

IUPAC4-(3,3,3-trifluoro-1-hydroxypropyl)benzonitrile
SMILESN#Cc1ccc(C(O)CC(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO/c11-10(12,13)5-9(15)8-3-1-7(6-14)2-4-8/h1-4,9,15H,5H2
InChIKeyUCYPJCROIRFXPH-UHFFFAOYSA-N
MW215.17 g/mol
LogP2.54
Rot. Bonds2

About 4-(3,3,3-trifluoro-1-hydroxypropyl)benzonitrile

4-(3,3,3-trifluoro-1-hydroxypropyl)benzonitrile (PubChem CID 156763878) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 4-(3,3,3-trifluoro-1-hydroxypropyl)benzonitrile.

Molecular Properties

Compound Name4-(3,3,3-trifluoro-1-hydroxypropyl)benzonitrile
PubChem CID156763878
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name4-(3,3,3-trifluoro-1-hydroxypropyl)benzonitrile
SMILESN#Cc1ccc(C(O)CC(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO/c11-10(12,13)5-9(15)8-3-1-7(6-14)2-4-8/h1-4,9,15H,5H2
InChIKeyUCYPJCROIRFXPH-UHFFFAOYSA-N
XLogP2.54
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Mandelonitrile, (+)-
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4-(Trifluoromethyl)benzenemethanol
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p-Cyanobenzyl alcohol
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(S)-alpha-(Trifluoromethyl)benzyl alcohol
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1-p-Tolylethanol, (+)-
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CID 16211365
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)benzyl alcohol
CID 16211438
4-(2-Hydroxycyclohexyl)-2-(trifluoromethyl)benzonitrile
CID 25093229

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoro-1-hydroxypropyl)benzonitrile?
The IUPAC name of 4-(3,3,3-trifluoro-1-hydroxypropyl)benzonitrile (CID 156763878) is 4-(3,3,3-trifluoro-1-hydroxypropyl)benzonitrile.
What is the SMILES notation for 4-(3,3,3-trifluoro-1-hydroxypropyl)benzonitrile?
The canonical SMILES for 4-(3,3,3-trifluoro-1-hydroxypropyl)benzonitrile is N#Cc1ccc(C(O)CC(F)(F)F)cc1.
What is the InChIKey of 4-(3,3,3-trifluoro-1-hydroxypropyl)benzonitrile?
The InChIKey is UCYPJCROIRFXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c11-10(12,13)5-9(15)8-3-1-7(6-14)2-4-8/h1-4,9,15H,5H2.
What are the key properties of 4-(3,3,3-trifluoro-1-hydroxypropyl)benzonitrile?
4-(3,3,3-trifluoro-1-hydroxypropyl)benzonitrile has a molecular weight of 215.17 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoro-1-hydroxypropyl)benzonitrile is sourced from PubChem (CID 156763878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).