1,4-difluorocyclohexa-2,4-dien-1-amine

C6H7F2N — CID 21087358

IUPAC1,4-difluorocyclohexa-2,4-dien-1-amine
SMILESNC1(F)C=CC(F)=CC1
InChIInChI=1S/C6H7F2N/c7-5-1-3-6(8,9)4-2-5/h1-3H,4,9H2
InChIKeyLYCIMBVLMZILSL-UHFFFAOYSA-N
MW131.12 g/mol
LogP1.42
Rot. Bonds

About 1,4-difluorocyclohexa-2,4-dien-1-amine

1,4-difluorocyclohexa-2,4-dien-1-amine (PubChem CID 21087358) has the molecular formula C6H7F2N and a molecular weight of 131.12 g/mol. Its IUPAC name is 1,4-difluorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1,4-difluorocyclohexa-2,4-dien-1-amine
PubChem CID21087358
Molecular FormulaC6H7F2N
Molecular Weight131.12 g/mol
Exact Mass131.05
IUPAC Name1,4-difluorocyclohexa-2,4-dien-1-amine
SMILESNC1(F)C=CC(F)=CC1
InChIInChI=1S/C6H7F2N/c7-5-1-3-6(8,9)4-2-5/h1-3H,4,9H2
InChIKeyLYCIMBVLMZILSL-UHFFFAOYSA-N
XLogP1.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.12
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1,4-difluorocyclohexa-2,4-dien-1-amine?
The IUPAC name of 1,4-difluorocyclohexa-2,4-dien-1-amine (CID 21087358) is 1,4-difluorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1,4-difluorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1,4-difluorocyclohexa-2,4-dien-1-amine is NC1(F)C=CC(F)=CC1.
What is the InChIKey of 1,4-difluorocyclohexa-2,4-dien-1-amine?
The InChIKey is LYCIMBVLMZILSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N/c7-5-1-3-6(8,9)4-2-5/h1-3H,4,9H2.
What are the key properties of 1,4-difluorocyclohexa-2,4-dien-1-amine?
1,4-difluorocyclohexa-2,4-dien-1-amine has a molecular weight of 131.12 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 21087358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).