2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile

C13H12F3NO — CID 58392511

IUPAC2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile
SMILESCC(O)(c1ccc(C(F)(F)F)cc1)C1CC1C#N
InChIInChI=1S/C13H12F3NO/c1-12(18,11-6-8(11)7-17)9-2-4-10(5-3-9)13(14,15)16/h2-5,8,11,18H,6H2,1H3
InChIKeyRCNGYTHVCYIDSJ-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.07
Rot. Bonds2

About 2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile

2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile (PubChem CID 58392511) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile
PubChem CID58392511
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile
SMILESCC(O)(c1ccc(C(F)(F)F)cc1)C1CC1C#N
InChIInChI=1S/C13H12F3NO/c1-12(18,11-6-8(11)7-17)9-2-4-10(5-3-9)13(14,15)16/h2-5,8,11,18H,6H2,1H3
InChIKeyRCNGYTHVCYIDSJ-UHFFFAOYSA-N
XLogP3.07
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile (CID 58392511) is 2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile is CC(O)(c1ccc(C(F)(F)F)cc1)C1CC1C#N.
What is the InChIKey of 2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile?
The InChIKey is RCNGYTHVCYIDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-12(18,11-6-8(11)7-17)9-2-4-10(5-3-9)13(14,15)16/h2-5,8,11,18H,6H2,1H3.
What are the key properties of 2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile?
2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile has a molecular weight of 255.24 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 58392511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).