6-fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine

C9H12FNO — CID 138711459

IUPAC6-fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine
SMILESCOC1=CC(C)=C(N)C=C(F)C1
InChIInChI=1S/C9H12FNO/c1-6-3-8(12-2)4-7(10)5-9(6)11/h3,5H,4,11H2,1-2H3
InChIKeyZEAUPVGJEUHOJF-UHFFFAOYSA-N
MW169.20 g/mol
LogP2.01
Rot. Bonds1

About 6-fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine

6-fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine (PubChem CID 138711459) has the molecular formula C9H12FNO and a molecular weight of 169.20 g/mol. Its IUPAC name is 6-fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name6-fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine
PubChem CID138711459
Molecular FormulaC9H12FNO
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC Name6-fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine
SMILESCOC1=CC(C)=C(N)C=C(F)C1
InChIInChI=1S/C9H12FNO/c1-6-3-8(12-2)4-7(10)5-9(6)11/h3,5H,4,11H2,1-2H3
InChIKeyZEAUPVGJEUHOJF-UHFFFAOYSA-N
XLogP2.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3E,6E)-4-fluoro-6-methoxynona-1,3,6-trien-2-amine
CID 138711458
(2Z,4Z)-2-methoxy-5,6-dimethylhepta-2,4,6-trien-3-amine
CID 134176903
5-Ethyl-4-methoxycyclohepta-1,4,6-trien-1-amine
CID 138711950
4-Methoxycyclohepta-1,3,6-trien-1-amine
CID 142264180
(2E,4Z)-2-methoxy-5-methylhepta-2,4-dien-4-amine
CID 145234596
4-Methoxycyclohepta-1,4,6-trien-1-amine
CID 149102397
(3E)-6-methoxy-4-methylhepta-1,3,6-trien-2-amine
CID 155021818
(2E,4E)-5-methoxy-3-methylhexa-2,4-dien-2-amine
CID 166762660

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 6-fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine (CID 138711459) is 6-fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 6-fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 6-fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine is COC1=CC(C)=C(N)C=C(F)C1.
What is the InChIKey of 6-fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is ZEAUPVGJEUHOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO/c1-6-3-8(12-2)4-7(10)5-9(6)11/h3,5H,4,11H2,1-2H3.
What are the key properties of 6-fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine?
6-fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 169.20 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-methoxy-2-methylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 138711459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).