4-(difluoromethyl)-3-ethylbenzonitrile

C10H9F2N — CID 171631043

IUPAC4-(difluoromethyl)-3-ethylbenzonitrile
SMILESCCc1cc(C#N)ccc1C(F)F
InChIInChI=1S/C10H9F2N/c1-2-8-5-7(6-13)3-4-9(8)10(11)12/h3-5,10H,2H2,1H3
InChIKeyIPVYFDVYTXNFOI-UHFFFAOYSA-N
MW181.18 g/mol
LogP3.06
Rot. Bonds2

About 4-(difluoromethyl)-3-ethylbenzonitrile

4-(difluoromethyl)-3-ethylbenzonitrile (PubChem CID 171631043) has the molecular formula C10H9F2N and a molecular weight of 181.18 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-ethylbenzonitrile.

Molecular Properties

Compound Name4-(difluoromethyl)-3-ethylbenzonitrile
PubChem CID171631043
Molecular FormulaC10H9F2N
Molecular Weight181.18 g/mol
Exact Mass181.07
IUPAC Name4-(difluoromethyl)-3-ethylbenzonitrile
SMILESCCc1cc(C#N)ccc1C(F)F
InChIInChI=1S/C10H9F2N/c1-2-8-5-7(6-13)3-4-9(8)10(11)12/h3-5,10H,2H2,1H3
InChIKeyIPVYFDVYTXNFOI-UHFFFAOYSA-N
XLogP3.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[cyclopropyl-(4-fluorophenyl)methyl]-3-ethylbenzonitrile
CID 143183515
3-ethyl-4-(hydroxymethyl)benzonitrile
CID 24971956
4-(chloromethyl)-3-ethylbenzonitrile
CID 91883782
3-ethyl-4-(2,2,2-trifluoroethyl)benzonitrile
CID 91883787
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
3-(1,2-diaminoethyl)-4-ethylbenzonitrile
CID 130062223
ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate
CID 134614501
4-(4-bromophenyl)sulfanyl-3-ethylbenzonitrile
CID 91877251
4-(4-bromophenyl)-3-ethylbenzonitrile
CID 145051253
3,5-diethyl-4-hydroxybenzonitrile
CID 21017
ethyl 2-[5-cyano-3-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654835
3-chloro-5-ethyl-4-fluorobenzonitrile
CID 117279673

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3-ethylbenzonitrile?
The IUPAC name of 4-(difluoromethyl)-3-ethylbenzonitrile (CID 171631043) is 4-(difluoromethyl)-3-ethylbenzonitrile.
What is the SMILES notation for 4-(difluoromethyl)-3-ethylbenzonitrile?
The canonical SMILES for 4-(difluoromethyl)-3-ethylbenzonitrile is CCc1cc(C#N)ccc1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-3-ethylbenzonitrile?
The InChIKey is IPVYFDVYTXNFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N/c1-2-8-5-7(6-13)3-4-9(8)10(11)12/h3-5,10H,2H2,1H3.
What are the key properties of 4-(difluoromethyl)-3-ethylbenzonitrile?
4-(difluoromethyl)-3-ethylbenzonitrile has a molecular weight of 181.18 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3-ethylbenzonitrile is sourced from PubChem (CID 171631043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).