4-fluoro-3-methylcyclohepta-2,4,5-triene-1-carboxamide

C9H10FNO — CID 139540072

IUPAC4-fluoro-3-methylcyclohepta-2,4,5-triene-1-carboxamide
SMILESCC1=CC(C(N)=O)CC=C=C1F
InChIInChI=1S/C9H10FNO/c1-6-5-7(9(11)12)3-2-4-8(6)10/h2,5,7H,3H2,1H3,(H2,11,12)
InChIKeyUQXQRPIKIHILHA-UHFFFAOYSA-N
MW167.18 g/mol
LogP1.45
Rot. Bonds1

About 4-fluoro-3-methylcyclohepta-2,4,5-triene-1-carboxamide

4-fluoro-3-methylcyclohepta-2,4,5-triene-1-carboxamide (PubChem CID 139540072) has the molecular formula C9H10FNO and a molecular weight of 167.18 g/mol. Its IUPAC name is 4-fluoro-3-methylcyclohepta-2,4,5-triene-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-methylcyclohepta-2,4,5-triene-1-carboxamide
PubChem CID139540072
Molecular FormulaC9H10FNO
Molecular Weight167.18 g/mol
Exact Mass167.07
IUPAC Name4-fluoro-3-methylcyclohepta-2,4,5-triene-1-carboxamide
SMILESCC1=CC(C(N)=O)CC=C=C1F
InChIInChI=1S/C9H10FNO/c1-6-5-7(9(11)12)3-2-4-8(6)10/h2,5,7H,3H2,1H3,(H2,11,12)
InChIKeyUQXQRPIKIHILHA-UHFFFAOYSA-N
XLogP1.45
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.18
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-Fluoro-6-methylcyclohexa-2,4-diene-1-carboxamide
CID 69241906
(3E,5E)-6-fluoro-3-methylocta-3,5,7-trienamide
CID 88586585
(4Z,6E)-6-fluoronona-4,6,8-trienamide
CID 88586588
(4E,6E)-7-fluoro-4-methylnona-4,6-dienamide
CID 126690279
5-Fluoro-3-methylcyclohexa-2,4-diene-1-carboxamide
CID 129273137
2-(4-Fluorocyclohexa-1,5-dien-1-yl)acetamide
CID 132159217
(3Z,5E)-3-ethenyl-5,8-difluoronona-3,5-dienamide
CID 145356893
(2S)-2-(3-fluorocyclohepta-1,3,5,6-tetraen-1-yl)propanamide
CID 155426407
5,6-Difluoro-6-methylcyclohexa-2,4-diene-1-carboxamide
CID 156273581
(E)-3-methyl-2-(trifluoromethyl)hex-3-enamide
CID 163494123
4-Fluorocyclohepta-2,4,6-triene-1-carboxamide
CID 167262900
(3Z)-3-(1-fluoroethenyl)hexa-3,5-dienamide
CID 168164928

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methylcyclohepta-2,4,5-triene-1-carboxamide?
The IUPAC name of 4-fluoro-3-methylcyclohepta-2,4,5-triene-1-carboxamide (CID 139540072) is 4-fluoro-3-methylcyclohepta-2,4,5-triene-1-carboxamide.
What is the SMILES notation for 4-fluoro-3-methylcyclohepta-2,4,5-triene-1-carboxamide?
The canonical SMILES for 4-fluoro-3-methylcyclohepta-2,4,5-triene-1-carboxamide is CC1=CC(C(N)=O)CC=C=C1F.
What is the InChIKey of 4-fluoro-3-methylcyclohepta-2,4,5-triene-1-carboxamide?
The InChIKey is UQXQRPIKIHILHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO/c1-6-5-7(9(11)12)3-2-4-8(6)10/h2,5,7H,3H2,1H3,(H2,11,12).
What are the key properties of 4-fluoro-3-methylcyclohepta-2,4,5-triene-1-carboxamide?
4-fluoro-3-methylcyclohepta-2,4,5-triene-1-carboxamide has a molecular weight of 167.18 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methylcyclohepta-2,4,5-triene-1-carboxamide is sourced from PubChem (CID 139540072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).