4-(dimethylamino)-7-fluorocyclohepta-1,3,6-triene-1-carbonitrile

C10H11FN2 — CID 166850457

IUPAC4-(dimethylamino)-7-fluorocyclohepta-1,3,6-triene-1-carbonitrile
SMILESCN(C)C1=CC=C(C#N)C(F)=CC1
InChIInChI=1S/C10H11FN2/c1-13(2)9-4-3-8(7-12)10(11)6-5-9/h3-4,6H,5H2,1-2H3
InChIKeyBNUGHVKAROURRQ-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.14
Rot. Bonds1

About 4-(dimethylamino)-7-fluorocyclohepta-1,3,6-triene-1-carbonitrile

4-(dimethylamino)-7-fluorocyclohepta-1,3,6-triene-1-carbonitrile (PubChem CID 166850457) has the molecular formula C10H11FN2 and a molecular weight of 178.21 g/mol. Its IUPAC name is 4-(dimethylamino)-7-fluorocyclohepta-1,3,6-triene-1-carbonitrile.

Molecular Properties

Compound Name4-(dimethylamino)-7-fluorocyclohepta-1,3,6-triene-1-carbonitrile
PubChem CID166850457
Molecular FormulaC10H11FN2
Molecular Weight178.21 g/mol
Exact Mass178.09
IUPAC Name4-(dimethylamino)-7-fluorocyclohepta-1,3,6-triene-1-carbonitrile
SMILESCN(C)C1=CC=C(C#N)C(F)=CC1
InChIInChI=1S/C10H11FN2/c1-13(2)9-4-3-8(7-12)10(11)6-5-9/h3-4,6H,5H2,1-2H3
InChIKeyBNUGHVKAROURRQ-UHFFFAOYSA-N
XLogP2.14
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-7-fluorocyclohepta-1,3,6-triene-1-carbonitrile?
The IUPAC name of 4-(dimethylamino)-7-fluorocyclohepta-1,3,6-triene-1-carbonitrile (CID 166850457) is 4-(dimethylamino)-7-fluorocyclohepta-1,3,6-triene-1-carbonitrile.
What is the SMILES notation for 4-(dimethylamino)-7-fluorocyclohepta-1,3,6-triene-1-carbonitrile?
The canonical SMILES for 4-(dimethylamino)-7-fluorocyclohepta-1,3,6-triene-1-carbonitrile is CN(C)C1=CC=C(C#N)C(F)=CC1.
What is the InChIKey of 4-(dimethylamino)-7-fluorocyclohepta-1,3,6-triene-1-carbonitrile?
The InChIKey is BNUGHVKAROURRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2/c1-13(2)9-4-3-8(7-12)10(11)6-5-9/h3-4,6H,5H2,1-2H3.
What are the key properties of 4-(dimethylamino)-7-fluorocyclohepta-1,3,6-triene-1-carbonitrile?
4-(dimethylamino)-7-fluorocyclohepta-1,3,6-triene-1-carbonitrile has a molecular weight of 178.21 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-7-fluorocyclohepta-1,3,6-triene-1-carbonitrile is sourced from PubChem (CID 166850457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).