6-fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde

C9H10FNO — CID 143545281

IUPAC6-fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde
SMILESCNC1=CC=C(C=O)C=C(F)C1
InChIInChI=1S/C9H10FNO/c1-11-9-3-2-7(6-12)4-8(10)5-9/h2-4,6,11H,5H2,1H3
InChIKeyHKOXQMAQYWOZIP-UHFFFAOYSA-N
MW167.18 g/mol
LogP1.47
Rot. Bonds2

About 6-fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde

6-fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde (PubChem CID 143545281) has the molecular formula C9H10FNO and a molecular weight of 167.18 g/mol. Its IUPAC name is 6-fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde
PubChem CID143545281
Molecular FormulaC9H10FNO
Molecular Weight167.18 g/mol
Exact Mass167.07
IUPAC Name6-fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde
SMILESCNC1=CC=C(C=O)C=C(F)C1
InChIInChI=1S/C9H10FNO/c1-11-9-3-2-7(6-12)4-8(10)5-9/h2-4,6,11H,5H2,1H3
InChIKeyHKOXQMAQYWOZIP-UHFFFAOYSA-N
XLogP1.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.18
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde?
The IUPAC name of 6-fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde (CID 143545281) is 6-fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde.
What is the SMILES notation for 6-fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde?
The canonical SMILES for 6-fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde is CNC1=CC=C(C=O)C=C(F)C1.
What is the InChIKey of 6-fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde?
The InChIKey is HKOXQMAQYWOZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO/c1-11-9-3-2-7(6-12)4-8(10)5-9/h2-4,6,11H,5H2,1H3.
What are the key properties of 6-fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde?
6-fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde has a molecular weight of 167.18 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde is sourced from PubChem (CID 143545281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).