4-fluoro-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide

C9H12FNO2 — CID 142793883

IUPAC4-fluoro-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCOC1=C(F)C=CC(C)(C(N)=O)C1
InChIInChI=1S/C9H12FNO2/c1-9(8(11)12)4-3-6(10)7(5-9)13-2/h3-4H,5H2,1-2H3,(H2,11,12)
InChIKeyIUDDKRWCVJWWNS-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.27
Rot. Bonds2

About 4-fluoro-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide

4-fluoro-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 142793883) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide
PubChem CID142793883
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name4-fluoro-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCOC1=C(F)C=CC(C)(C(N)=O)C1
InChIInChI=1S/C9H12FNO2/c1-9(8(11)12)4-3-6(10)7(5-9)13-2/h3-4H,5H2,1-2H3,(H2,11,12)
InChIKeyIUDDKRWCVJWWNS-UHFFFAOYSA-N
XLogP1.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 4-fluoro-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide (CID 142793883) is 4-fluoro-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 4-fluoro-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 4-fluoro-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide is COC1=C(F)C=CC(C)(C(N)=O)C1.
What is the InChIKey of 4-fluoro-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is IUDDKRWCVJWWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-9(8(11)12)4-3-6(10)7(5-9)13-2/h3-4H,5H2,1-2H3,(H2,11,12).
What are the key properties of 4-fluoro-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide?
4-fluoro-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 185.20 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 142793883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).