3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-amine

C6H5F4N — CID 141090429

IUPAC3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-amine
SMILESNC1=CC(F)(F)C(F)(F)C=C1
InChIInChI=1S/C6H5F4N/c7-5(8)2-1-4(11)3-6(5,9)10/h1-3H,11H2
InChIKeyPIKOMAQDIMRUIJ-UHFFFAOYSA-N
MW167.11 g/mol
LogP1.67
Rot. Bonds

About 3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-amine

3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-amine (PubChem CID 141090429) has the molecular formula C6H5F4N and a molecular weight of 167.11 g/mol. Its IUPAC name is 3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-amine
PubChem CID141090429
Molecular FormulaC6H5F4N
Molecular Weight167.11 g/mol
Exact Mass167.04
IUPAC Name3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-amine
SMILESNC1=CC(F)(F)C(F)(F)C=C1
InChIInChI=1S/C6H5F4N/c7-5(8)2-1-4(11)3-6(5,9)10/h1-3H,11H2
InChIKeyPIKOMAQDIMRUIJ-UHFFFAOYSA-N
XLogP1.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.11
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

p-Di-fluoroaniline
CID 21087358
N,N-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 12637575
1,2-Difluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 21614385
1,2-Difluorocyclohexa-3,5-diene-1,3-diamine
CID 67057870
4-(Trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
CID 67649794
4,5-Difluorocyclohexa-1,5-dien-1-amine
CID 68322278
4-Fluorocyclohexa-1,5-dien-1-amine
CID 68342081
5-Fluorocyclohexa-1,5-dien-1-amine
CID 68342260
1-Fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 69149864
3,5-Difluorocyclohexa-1,5-dien-1-amine
CID 70309077
5-Fluorocyclohexa-1,3-dien-1-amine
CID 70328409
1,5,6-Trifluorocyclohexa-2,4-dien-1-amine
CID 87332778

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-amine?
The IUPAC name of 3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-amine (CID 141090429) is 3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-amine is NC1=CC(F)(F)C(F)(F)C=C1.
What is the InChIKey of 3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-amine?
The InChIKey is PIKOMAQDIMRUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F4N/c7-5(8)2-1-4(11)3-6(5,9)10/h1-3H,11H2.
What are the key properties of 3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-amine?
3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-amine has a molecular weight of 167.11 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 141090429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).