1,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine

C6H4F5N — CID 151332991

IUPAC1,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine
SMILESNC1(F)C=C(F)C(F)=C(F)C1F
InChIInChI=1S/C6H4F5N/c7-2-1-6(11,12)5(10)4(9)3(2)8/h1,5H,12H2
InChIKeyOIVVYBQOLDSIRQ-UHFFFAOYSA-N
MW185.10 g/mol
LogP1.97
Rot. Bonds

About 1,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine

1,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine (PubChem CID 151332991) has the molecular formula C6H4F5N and a molecular weight of 185.10 g/mol. Its IUPAC name is 1,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine
PubChem CID151332991
Molecular FormulaC6H4F5N
Molecular Weight185.10 g/mol
Exact Mass185.03
IUPAC Name1,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine
SMILESNC1(F)C=C(F)C(F)=C(F)C1F
InChIInChI=1S/C6H4F5N/c7-2-1-6(11,12)5(10)4(9)3(2)8/h1,5H,12H2
InChIKeyOIVVYBQOLDSIRQ-UHFFFAOYSA-N
XLogP1.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.10
LogP ≤ 51.97
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 1,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine?
The IUPAC name of 1,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine (CID 151332991) is 1,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine is NC1(F)C=C(F)C(F)=C(F)C1F.
What is the InChIKey of 1,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine?
The InChIKey is OIVVYBQOLDSIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F5N/c7-2-1-6(11,12)5(10)4(9)3(2)8/h1,5H,12H2.
What are the key properties of 1,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine?
1,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine has a molecular weight of 185.10 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,6-pentafluorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 151332991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).