4,4-difluoro-3-methylcyclohexa-2,5-diene-1,2-diamine

C7H10F2N2 — CID 68636824

IUPAC4,4-difluoro-3-methylcyclohexa-2,5-diene-1,2-diamine
SMILESCC1=C(N)C(N)C=CC1(F)F
InChIInChI=1S/C7H10F2N2/c1-4-6(11)5(10)2-3-7(4,8)9/h2-3,5H,10-11H2,1H3
InChIKeyCUNCBTGWOJOLKC-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.75
Rot. Bonds

About 4,4-difluoro-3-methylcyclohexa-2,5-diene-1,2-diamine

4,4-difluoro-3-methylcyclohexa-2,5-diene-1,2-diamine (PubChem CID 68636824) has the molecular formula C7H10F2N2 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4,4-difluoro-3-methylcyclohexa-2,5-diene-1,2-diamine.

Molecular Properties

Compound Name4,4-difluoro-3-methylcyclohexa-2,5-diene-1,2-diamine
PubChem CID68636824
Molecular FormulaC7H10F2N2
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Name4,4-difluoro-3-methylcyclohexa-2,5-diene-1,2-diamine
SMILESCC1=C(N)C(N)C=CC1(F)F
InChIInChI=1S/C7H10F2N2/c1-4-6(11)5(10)2-3-7(4,8)9/h2-3,5H,10-11H2,1H3
InChIKeyCUNCBTGWOJOLKC-UHFFFAOYSA-N
XLogP0.75
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methylcyclohexa-2,5-diene-1,2-diamine?
The IUPAC name of 4,4-difluoro-3-methylcyclohexa-2,5-diene-1,2-diamine (CID 68636824) is 4,4-difluoro-3-methylcyclohexa-2,5-diene-1,2-diamine.
What is the SMILES notation for 4,4-difluoro-3-methylcyclohexa-2,5-diene-1,2-diamine?
The canonical SMILES for 4,4-difluoro-3-methylcyclohexa-2,5-diene-1,2-diamine is CC1=C(N)C(N)C=CC1(F)F.
What is the InChIKey of 4,4-difluoro-3-methylcyclohexa-2,5-diene-1,2-diamine?
The InChIKey is CUNCBTGWOJOLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2N2/c1-4-6(11)5(10)2-3-7(4,8)9/h2-3,5H,10-11H2,1H3.
What are the key properties of 4,4-difluoro-3-methylcyclohexa-2,5-diene-1,2-diamine?
4,4-difluoro-3-methylcyclohexa-2,5-diene-1,2-diamine has a molecular weight of 160.17 g/mol, XLogP of 0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methylcyclohexa-2,5-diene-1,2-diamine is sourced from PubChem (CID 68636824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).