4,5-difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine

C13H21F2N — CID 118588757

IUPAC4,5-difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine
SMILESCCCCCCC1C(N)=CC=C(F)C1(C)F
InChIInChI=1S/C13H21F2N/c1-3-4-5-6-7-10-11(16)8-9-12(14)13(10,2)15/h8-10H,3-7,16H2,1-2H3
InChIKeyPLPJJPFKFNXDIV-UHFFFAOYSA-N
MW229.31 g/mol
LogP4.01
Rot. Bonds5

About 4,5-difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine

4,5-difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine (PubChem CID 118588757) has the molecular formula C13H21F2N and a molecular weight of 229.31 g/mol. Its IUPAC name is 4,5-difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4,5-difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine
PubChem CID118588757
Molecular FormulaC13H21F2N
Molecular Weight229.31 g/mol
Exact Mass229.16
IUPAC Name4,5-difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine
SMILESCCCCCCC1C(N)=CC=C(F)C1(C)F
InChIInChI=1S/C13H21F2N/c1-3-4-5-6-7-10-11(16)8-9-12(14)13(10,2)15/h8-10H,3-7,16H2,1-2H3
InChIKeyPLPJJPFKFNXDIV-UHFFFAOYSA-N
XLogP4.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 4,5-difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine (CID 118588757) is 4,5-difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4,5-difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4,5-difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine is CCCCCCC1C(N)=CC=C(F)C1(C)F.
What is the InChIKey of 4,5-difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is PLPJJPFKFNXDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N/c1-3-4-5-6-7-10-11(16)8-9-12(14)13(10,2)15/h8-10H,3-7,16H2,1-2H3.
What are the key properties of 4,5-difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine?
4,5-difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 229.31 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 118588757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).