6-ethyl-2,3-bis(trifluoromethyl)benzonitrile

C11H7F6N — CID 135742790

IUPAC6-ethyl-2,3-bis(trifluoromethyl)benzonitrile
SMILESCCc1ccc(C(F)(F)F)c(C(F)(F)F)c1C#N
InChIInChI=1S/C11H7F6N/c1-2-6-3-4-8(10(12,13)14)9(7(6)5-18)11(15,16)17/h3-4H,2H2,1H3
InChIKeyOUZUUAJIOKHXFH-UHFFFAOYSA-N
MW267.17 g/mol
LogP4.16
Rot. Bonds1

About 6-ethyl-2,3-bis(trifluoromethyl)benzonitrile

6-ethyl-2,3-bis(trifluoromethyl)benzonitrile (PubChem CID 135742790) has the molecular formula C11H7F6N and a molecular weight of 267.17 g/mol. Its IUPAC name is 6-ethyl-2,3-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name6-ethyl-2,3-bis(trifluoromethyl)benzonitrile
PubChem CID135742790
Molecular FormulaC11H7F6N
Molecular Weight267.17 g/mol
Exact Mass267.05
IUPAC Name6-ethyl-2,3-bis(trifluoromethyl)benzonitrile
SMILESCCc1ccc(C(F)(F)F)c(C(F)(F)F)c1C#N
InChIInChI=1S/C11H7F6N/c1-2-6-3-4-8(10(12,13)14)9(7(6)5-18)11(15,16)17/h3-4H,2H2,1H3
InChIKeyOUZUUAJIOKHXFH-UHFFFAOYSA-N
XLogP4.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethyl-2-methylsulfanyl-3,4-bis(trifluoromethyl)benzene
CID 135742843
6-ethyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119018149
ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134633311
ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 134654225
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate
CID 134655342
2-[4-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetic acid
CID 118799910
6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 171031126
ethyl 2-[3-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134652362
2-[6-ethyl-2,3-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118997873
2-amino-3,6-diethylbenzonitrile;hydrochloride
CID 82013541
ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate
CID 134654648
2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid
CID 119007173

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,3-bis(trifluoromethyl)benzonitrile?
The IUPAC name of 6-ethyl-2,3-bis(trifluoromethyl)benzonitrile (CID 135742790) is 6-ethyl-2,3-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 6-ethyl-2,3-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for 6-ethyl-2,3-bis(trifluoromethyl)benzonitrile is CCc1ccc(C(F)(F)F)c(C(F)(F)F)c1C#N.
What is the InChIKey of 6-ethyl-2,3-bis(trifluoromethyl)benzonitrile?
The InChIKey is OUZUUAJIOKHXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6N/c1-2-6-3-4-8(10(12,13)14)9(7(6)5-18)11(15,16)17/h3-4H,2H2,1H3.
What are the key properties of 6-ethyl-2,3-bis(trifluoromethyl)benzonitrile?
6-ethyl-2,3-bis(trifluoromethyl)benzonitrile has a molecular weight of 267.17 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,3-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 135742790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).