4-fluoro-3-methoxy-N,5-dimethylcyclohexa-1,3-dien-1-amine

C9H14FNO — CID 89291177

IUPAC4-fluoro-3-methoxy-N,5-dimethylcyclohexa-1,3-dien-1-amine
SMILESCNC1=CC(OC)=C(F)C(C)C1
InChIInChI=1S/C9H14FNO/c1-6-4-7(11-2)5-8(12-3)9(6)10/h5-6,11H,4H2,1-3H3
InChIKeyCVQHTQMRRKGSHE-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.96
Rot. Bonds2

About 4-fluoro-3-methoxy-N,5-dimethylcyclohexa-1,3-dien-1-amine

4-fluoro-3-methoxy-N,5-dimethylcyclohexa-1,3-dien-1-amine (PubChem CID 89291177) has the molecular formula C9H14FNO and a molecular weight of 171.22 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N,5-dimethylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N,5-dimethylcyclohexa-1,3-dien-1-amine
PubChem CID89291177
Molecular FormulaC9H14FNO
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name4-fluoro-3-methoxy-N,5-dimethylcyclohexa-1,3-dien-1-amine
SMILESCNC1=CC(OC)=C(F)C(C)C1
InChIInChI=1S/C9H14FNO/c1-6-4-7(11-2)5-8(12-3)9(6)10/h5-6,11H,4H2,1-3H3
InChIKeyCVQHTQMRRKGSHE-UHFFFAOYSA-N
XLogP1.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.96
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,5-dimethylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-fluoro-3-methoxy-N,5-dimethylcyclohexa-1,3-dien-1-amine (CID 89291177) is 4-fluoro-3-methoxy-N,5-dimethylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-fluoro-3-methoxy-N,5-dimethylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-fluoro-3-methoxy-N,5-dimethylcyclohexa-1,3-dien-1-amine is CNC1=CC(OC)=C(F)C(C)C1.
What is the InChIKey of 4-fluoro-3-methoxy-N,5-dimethylcyclohexa-1,3-dien-1-amine?
The InChIKey is CVQHTQMRRKGSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO/c1-6-4-7(11-2)5-8(12-3)9(6)10/h5-6,11H,4H2,1-3H3.
What are the key properties of 4-fluoro-3-methoxy-N,5-dimethylcyclohexa-1,3-dien-1-amine?
4-fluoro-3-methoxy-N,5-dimethylcyclohexa-1,3-dien-1-amine has a molecular weight of 171.22 g/mol, XLogP of 1.96, 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,5-dimethylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 89291177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).