ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile

C14H20FN — CID 171820433

IUPACethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile
SMILESCC.CCc1cc(C#N)c(F)cc1C(C)C
InChIInChI=1S/C12H14FN.C2H6/c1-4-9-5-10(7-14)12(13)6-11(9)8(2)3;1-2/h5-6,8H,4H2,1-3H3;1-2H3
InChIKeyXMQVBVMJMPCGIO-UHFFFAOYSA-N
MW221.32 g/mol
LogP4.41
Rot. Bonds2

About ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile

ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile (PubChem CID 171820433) has the molecular formula C14H20FN and a molecular weight of 221.32 g/mol. Its IUPAC name is ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile.

Molecular Properties

Compound Nameethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile
PubChem CID171820433
Molecular FormulaC14H20FN
Molecular Weight221.32 g/mol
Exact Mass221.16
IUPAC Nameethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile
SMILESCC.CCc1cc(C#N)c(F)cc1C(C)C
InChIInChI=1S/C12H14FN.C2H6/c1-4-9-5-10(7-14)12(13)6-11(9)8(2)3;1-2/h5-6,8H,4H2,1-3H3;1-2H3
InChIKeyXMQVBVMJMPCGIO-UHFFFAOYSA-N
XLogP4.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,5-diethyl-2-propan-2-ylbenzonitrile
CID 71134969
5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile
CID 171515760
2,4-difluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 165448369
3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile
CID 153390001
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate
CID 119088945
2-acetyl-5-ethyl-4-fluorobenzonitrile
CID 131325165
2,3-difluoro-4-propan-2-ylbenzonitrile;propane
CID 156647917
2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane
CID 142522461
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
2-(2-chloro-5-cyano-4-fluorophenyl)acetic acid
CID 119022246
2-amino-4,5-diethylbenzonitrile
CID 91354331

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile?
The IUPAC name of ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile (CID 171820433) is ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile.
What is the SMILES notation for ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile?
The canonical SMILES for ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile is CC.CCc1cc(C#N)c(F)cc1C(C)C.
What is the InChIKey of ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile?
The InChIKey is XMQVBVMJMPCGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN.C2H6/c1-4-9-5-10(7-14)12(13)6-11(9)8(2)3;1-2/h5-6,8H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile?
ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile has a molecular weight of 221.32 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile is sourced from PubChem (CID 171820433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).