3-fluoro-4,5,7-trimethylcyclohepta-1,3,6-triene-1-carbonitrile

C11H12FN — CID 123744163

IUPAC3-fluoro-4,5,7-trimethylcyclohepta-1,3,6-triene-1-carbonitrile
SMILESCC1=CC(C)C(C)=C(F)C=C1C#N
InChIInChI=1S/C11H12FN/c1-7-4-8(2)10(6-13)5-11(12)9(7)3/h4-5,7H,1-3H3
InChIKeyBWKKBTCVYKVKOJ-UHFFFAOYSA-N
MW177.22 g/mol
LogP3.28
Rot. Bonds

About 3-fluoro-4,5,7-trimethylcyclohepta-1,3,6-triene-1-carbonitrile

3-fluoro-4,5,7-trimethylcyclohepta-1,3,6-triene-1-carbonitrile (PubChem CID 123744163) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is 3-fluoro-4,5,7-trimethylcyclohepta-1,3,6-triene-1-carbonitrile.

Molecular Properties

Compound Name3-fluoro-4,5,7-trimethylcyclohepta-1,3,6-triene-1-carbonitrile
PubChem CID123744163
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC Name3-fluoro-4,5,7-trimethylcyclohepta-1,3,6-triene-1-carbonitrile
SMILESCC1=CC(C)C(C)=C(F)C=C1C#N
InChIInChI=1S/C11H12FN/c1-7-4-8(2)10(6-13)5-11(12)9(7)3/h4-5,7H,1-3H3
InChIKeyBWKKBTCVYKVKOJ-UHFFFAOYSA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4,5,7-trimethylcyclohepta-1,3,6-triene-1-carbonitrile?
The IUPAC name of 3-fluoro-4,5,7-trimethylcyclohepta-1,3,6-triene-1-carbonitrile (CID 123744163) is 3-fluoro-4,5,7-trimethylcyclohepta-1,3,6-triene-1-carbonitrile.
What is the SMILES notation for 3-fluoro-4,5,7-trimethylcyclohepta-1,3,6-triene-1-carbonitrile?
The canonical SMILES for 3-fluoro-4,5,7-trimethylcyclohepta-1,3,6-triene-1-carbonitrile is CC1=CC(C)C(C)=C(F)C=C1C#N.
What is the InChIKey of 3-fluoro-4,5,7-trimethylcyclohepta-1,3,6-triene-1-carbonitrile?
The InChIKey is BWKKBTCVYKVKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN/c1-7-4-8(2)10(6-13)5-11(12)9(7)3/h4-5,7H,1-3H3.
What are the key properties of 3-fluoro-4,5,7-trimethylcyclohepta-1,3,6-triene-1-carbonitrile?
3-fluoro-4,5,7-trimethylcyclohepta-1,3,6-triene-1-carbonitrile has a molecular weight of 177.22 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4,5,7-trimethylcyclohepta-1,3,6-triene-1-carbonitrile is sourced from PubChem (CID 123744163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).