2-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxamide

C9H12FNO — CID 151036453

IUPAC2-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1C=CC=C(F)C1(C)C(N)=O
InChIInChI=1S/C9H12FNO/c1-6-4-3-5-7(10)9(6,2)8(11)12/h3-6H,1-2H3,(H2,11,12)
InChIKeyMBDZNZDALLAZRU-UHFFFAOYSA-N
MW169.20 g/mol
LogP1.54
Rot. Bonds1

About 2-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxamide

2-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 151036453) has the molecular formula C9H12FNO and a molecular weight of 169.20 g/mol. Its IUPAC name is 2-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name2-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxamide
PubChem CID151036453
Molecular FormulaC9H12FNO
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC Name2-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1C=CC=C(F)C1(C)C(N)=O
InChIInChI=1S/C9H12FNO/c1-6-4-3-5-7(10)9(6,2)8(11)12/h3-6H,1-2H3,(H2,11,12)
InChIKeyMBDZNZDALLAZRU-UHFFFAOYSA-N
XLogP1.54
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 2-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxamide (CID 151036453) is 2-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 2-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 2-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxamide is CC1C=CC=C(F)C1(C)C(N)=O.
What is the InChIKey of 2-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is MBDZNZDALLAZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO/c1-6-4-3-5-7(10)9(6,2)8(11)12/h3-6H,1-2H3,(H2,11,12).
What are the key properties of 2-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxamide?
2-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 169.20 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 151036453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).