2-ethyl-5-(trifluoromethyl)benzonitrile

C10H8F3N — CID 66612776

IUPAC2-ethyl-5-(trifluoromethyl)benzonitrile
SMILESCCc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C10H8F3N/c1-2-7-3-4-9(10(11,12)13)5-8(7)6-14/h3-5H,2H2,1H3
InChIKeyQQVLMLNTZZTTRS-UHFFFAOYSA-N
MW199.18 g/mol
LogP3.14
Rot. Bonds1

About 2-ethyl-5-(trifluoromethyl)benzonitrile

2-ethyl-5-(trifluoromethyl)benzonitrile (PubChem CID 66612776) has the molecular formula C10H8F3N and a molecular weight of 199.18 g/mol. Its IUPAC name is 2-ethyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-ethyl-5-(trifluoromethyl)benzonitrile
PubChem CID66612776
Molecular FormulaC10H8F3N
Molecular Weight199.18 g/mol
Exact Mass199.06
IUPAC Name2-ethyl-5-(trifluoromethyl)benzonitrile
SMILESCCc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C10H8F3N/c1-2-7-3-4-9(10(11,12)13)5-8(7)6-14/h3-5H,2H2,1H3
InChIKeyQQVLMLNTZZTTRS-UHFFFAOYSA-N
XLogP3.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727
N-[2-cyano-4-(trifluoromethyl)phenyl]ethanesulfonamide
CID 112556193
N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165
[2-cyano-4-(trifluoromethyl)phenyl]boronic acid
CID 53216599
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
4-bromo-1-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carbonitrile
CID 90034426
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
CID 91882607
2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile
CID 43153616
2-butyl-5-tert-butylbenzonitrile
CID 15357545
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
CID 115911140

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-ethyl-5-(trifluoromethyl)benzonitrile (CID 66612776) is 2-ethyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-ethyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-ethyl-5-(trifluoromethyl)benzonitrile is CCc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-ethyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is QQVLMLNTZZTTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N/c1-2-7-3-4-9(10(11,12)13)5-8(7)6-14/h3-5H,2H2,1H3.
What are the key properties of 2-ethyl-5-(trifluoromethyl)benzonitrile?
2-ethyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 199.18 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66612776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).