1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-amine

C7H9F2NO — CID 68984069

IUPAC1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-amine
SMILESCOC1=CCC(N)(F)C=C1F
InChIInChI=1S/C7H9F2NO/c1-11-6-2-3-7(9,10)4-5(6)8/h2,4H,3,10H2,1H3
InChIKeyDLJKANPDKPDVAK-UHFFFAOYSA-N
MW161.15 g/mol
LogP1.40
Rot. Bonds1

About 1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-amine

1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-amine (PubChem CID 68984069) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is 1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-amine
PubChem CID68984069
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-amine
SMILESCOC1=CCC(N)(F)C=C1F
InChIInChI=1S/C7H9F2NO/c1-11-6-2-3-7(9,10)4-5(6)8/h2,4H,3,10H2,1H3
InChIKeyDLJKANPDKPDVAK-UHFFFAOYSA-N
XLogP1.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.15
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-amine?
The IUPAC name of 1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-amine (CID 68984069) is 1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-amine is COC1=CCC(N)(F)C=C1F.
What is the InChIKey of 1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-amine?
The InChIKey is DLJKANPDKPDVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO/c1-11-6-2-3-7(9,10)4-5(6)8/h2,4H,3,10H2,1H3.
What are the key properties of 1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-amine?
1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-amine has a molecular weight of 161.15 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-4-methoxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 68984069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).