3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile

C13H16FN — CID 153390001

IUPAC3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile
SMILESCCc1c(C)c(C(C)C)cc(C#N)c1F
InChIInChI=1S/C13H16FN/c1-5-11-9(4)12(8(2)3)6-10(7-15)13(11)14/h6,8H,5H2,1-4H3
InChIKeyUNZMYCJGZLCBCY-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.69
Rot. Bonds2

About 3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile

3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile (PubChem CID 153390001) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile
PubChem CID153390001
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile
SMILESCCc1c(C)c(C(C)C)cc(C#N)c1F
InChIInChI=1S/C13H16FN/c1-5-11-9(4)12(8(2)3)6-10(7-15)13(11)14/h6,8H,5H2,1-4H3
InChIKeyUNZMYCJGZLCBCY-UHFFFAOYSA-N
XLogP3.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-5-fluoro-2,4-dimethylbenzonitrile
CID 129276902
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile
CID 171820433
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
4,5-diethyl-2-propan-2-ylbenzonitrile
CID 71134969
[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
CID 164927383
2,3,5-trifluoro-4-methylbenzonitrile
CID 24820344
3-ethoxy-2-fluoro-5-hydroxybenzonitrile
CID 18444762
tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine
CID 142522437
4-ethyl-5-propan-2-yl-1H-pyrrole-3-carbonitrile
CID 176926524
1,4-dichloro-2-ethyl-3-fluoro-5-propan-2-ylbenzene
CID 178026499

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile?
The IUPAC name of 3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile (CID 153390001) is 3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile.
What is the SMILES notation for 3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile?
The canonical SMILES for 3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile is CCc1c(C)c(C(C)C)cc(C#N)c1F.
What is the InChIKey of 3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile?
The InChIKey is UNZMYCJGZLCBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN/c1-5-11-9(4)12(8(2)3)6-10(7-15)13(11)14/h6,8H,5H2,1-4H3.
What are the key properties of 3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile?
3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile has a molecular weight of 205.28 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile is sourced from PubChem (CID 153390001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).