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

C18H15F6NO — CID 142273503

IUPACethane;4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile
SMILESCC.N#Cc1ccc(-c2cccc(C(O)C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C16H9F6NO.C2H6/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;1-2/h1-7,14,24H;1-2H3
InChIKeyDPXVQGUVJVZQTO-UHFFFAOYSA-N
MW375.31 g/mol
LogP5.87
Rot. Bonds2

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

ethane;4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 142273503) has the molecular formula C18H15F6NO and a molecular weight of 375.31 g/mol. Its IUPAC name is ethane;4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Nameethane;4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile
PubChem CID142273503
Molecular FormulaC18H15F6NO
Molecular Weight375.31 g/mol
Exact Mass375.11
IUPAC Nameethane;4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile
SMILESCC.N#Cc1ccc(-c2cccc(C(O)C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C16H9F6NO.C2H6/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;1-2/h1-7,14,24H;1-2H3
InChIKeyDPXVQGUVJVZQTO-UHFFFAOYSA-N
XLogP5.87
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.31
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile
CID 142273504
2-[2,7-bis[4-cyano-3-(trifluoromethyl)phenyl]fluoren-9-ylidene]propanedinitrile
CID 146535236
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134627253
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
CID 170914123
(1R)-1-[3-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]ethanol
CID 15321486
1-(3-bromophenyl)-2,2,2-trifluoroethanol
CID 23423062
4-thionitroso-2-(trifluoromethyl)benzonitrile
CID 87664673
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 156868093
2-propan-2-yl-4-(3-propan-2-ylphenyl)-1-(trifluoromethyl)benzene
CID 155328294

Frequently Asked Questions

What is the IUPAC name of ethane;4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of ethane;4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile (CID 142273503) is ethane;4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for ethane;4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for ethane;4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile is CC.N#Cc1ccc(-c2cccc(C(O)C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of ethane;4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DPXVQGUVJVZQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6NO.C2H6/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;1-2/h1-7,14,24H;1-2H3.
What are the key properties of ethane;4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile?
ethane;4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 375.31 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 142273503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).