4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile

C16H9F6NO — CID 142273504

IUPAC4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-c2cccc(C(O)C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C16H9F6NO/c17-15(18,19)13-7-10(4-5-12(13)8-23)9-2-1-3-11(6-9)14(24)16(20,21)22/h1-7,14,24H
InChIKeyAJKCFXYBSIAKFC-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.84
Rot. Bonds2

About 4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile

4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 142273504) has the molecular formula C16H9F6NO and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile
PubChem CID142273504
Molecular FormulaC16H9F6NO
Molecular Weight345.24 g/mol
Exact Mass345.06
IUPAC Name4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-c2cccc(C(O)C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C16H9F6NO/c17-15(18,19)13-7-10(4-5-12(13)8-23)9-2-1-3-11(6-9)14(24)16(20,21)22/h1-7,14,24H
InChIKeyAJKCFXYBSIAKFC-UHFFFAOYSA-N
XLogP4.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile
CID 142273503
2-[2,7-bis[4-cyano-3-(trifluoromethyl)phenyl]fluoren-9-ylidene]propanedinitrile
CID 146535236
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
CID 170914123
1-(3-bromophenyl)-2,2,2-trifluoroethanol
CID 23423062
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-thionitroso-2-(trifluoromethyl)benzonitrile
CID 87664673
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile
CID 15942487
4-[[2,3-bis[cyano-[4-cyano-3-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2-(trifluoromethyl)benzonitrile
CID 162523472
4-cyano-3-(trifluoromethyl)benzamide
CID 22284887
2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134627253

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile (CID 142273504) is 4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(-c2cccc(C(O)C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is AJKCFXYBSIAKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6NO/c17-15(18,19)13-7-10(4-5-12(13)8-23)9-2-1-3-11(6-9)14(24)16(20,21)22/h1-7,14,24H.
What are the key properties of 4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile?
4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 345.24 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 142273504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).