4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine

C9H12FNO — CID 142969724

IUPAC4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine
SMILESCNC1=CC(OC)=C(F)CC=C1
InChIInChI=1S/C9H12FNO/c1-11-7-4-3-5-8(10)9(6-7)12-2/h3-4,6,11H,5H2,1-2H3
InChIKeyPWSYVSNKPOOZJD-UHFFFAOYSA-N
MW169.20 g/mol
LogP1.88
Rot. Bonds2

About 4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine

4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine (PubChem CID 142969724) has the molecular formula C9H12FNO and a molecular weight of 169.20 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine
PubChem CID142969724
Molecular FormulaC9H12FNO
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC Name4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine
SMILESCNC1=CC(OC)=C(F)CC=C1
InChIInChI=1S/C9H12FNO/c1-11-7-4-3-5-8(10)9(6-7)12-2/h3-4,6,11H,5H2,1-2H3
InChIKeyPWSYVSNKPOOZJD-UHFFFAOYSA-N
XLogP1.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine (CID 142969724) is 4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine is CNC1=CC(OC)=C(F)CC=C1.
What is the InChIKey of 4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is PWSYVSNKPOOZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO/c1-11-7-4-3-5-8(10)9(6-7)12-2/h3-4,6,11H,5H2,1-2H3.
What are the key properties of 4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine?
4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 169.20 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 142969724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).