2-fluoro-5-methoxy-N-methylcyclohexa-1,5-dien-1-amine

C8H12FNO — CID 134365756

IUPAC2-fluoro-5-methoxy-N-methylcyclohexa-1,5-dien-1-amine
SMILESCNC1=C(F)CCC(OC)=C1
InChIInChI=1S/C8H12FNO/c1-10-8-5-6(11-2)3-4-7(8)9/h5,10H,3-4H2,1-2H3
InChIKeyQAVKCOQLKXVANQ-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.71
Rot. Bonds2

About 2-fluoro-5-methoxy-N-methylcyclohexa-1,5-dien-1-amine

2-fluoro-5-methoxy-N-methylcyclohexa-1,5-dien-1-amine (PubChem CID 134365756) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-N-methylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2-fluoro-5-methoxy-N-methylcyclohexa-1,5-dien-1-amine
PubChem CID134365756
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name2-fluoro-5-methoxy-N-methylcyclohexa-1,5-dien-1-amine
SMILESCNC1=C(F)CCC(OC)=C1
InChIInChI=1S/C8H12FNO/c1-10-8-5-6(11-2)3-4-7(8)9/h5,10H,3-4H2,1-2H3
InChIKeyQAVKCOQLKXVANQ-UHFFFAOYSA-N
XLogP1.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-N-methylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 2-fluoro-5-methoxy-N-methylcyclohexa-1,5-dien-1-amine (CID 134365756) is 2-fluoro-5-methoxy-N-methylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2-fluoro-5-methoxy-N-methylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2-fluoro-5-methoxy-N-methylcyclohexa-1,5-dien-1-amine is CNC1=C(F)CCC(OC)=C1.
What is the InChIKey of 2-fluoro-5-methoxy-N-methylcyclohexa-1,5-dien-1-amine?
The InChIKey is QAVKCOQLKXVANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO/c1-10-8-5-6(11-2)3-4-7(8)9/h5,10H,3-4H2,1-2H3.
What are the key properties of 2-fluoro-5-methoxy-N-methylcyclohexa-1,5-dien-1-amine?
2-fluoro-5-methoxy-N-methylcyclohexa-1,5-dien-1-amine has a molecular weight of 157.19 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-N-methylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 134365756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).