N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine

C25H33F4N — CID 144809478

IUPACN-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine
SMILESCNC1CCC(C2CCC(C3=CCC(C4=CC=CC(F)(F)C4(F)F)C=C3)CC2)CC1
InChIInChI=1S/C25H33F4N/c1-30-22-14-12-20(13-15-22)18-6-4-17(5-7-18)19-8-10-21(11-9-19)23-3-2-16-24(26,27)25(23,28)29/h2-3,8-10,16-18,20-22,30H,4-7,11-15H2,1H3
InChIKeyNGGYOCKPPDFSQU-UHFFFAOYSA-N
MW423.54 g/mol
LogP6.84
Rot. Bonds4

About N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine

N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine (PubChem CID 144809478) has the molecular formula C25H33F4N and a molecular weight of 423.54 g/mol. Its IUPAC name is N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine
PubChem CID144809478
Molecular FormulaC25H33F4N
Molecular Weight423.54 g/mol
Exact Mass423.25
IUPAC NameN-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine
SMILESCNC1CCC(C2CCC(C3=CCC(C4=CC=CC(F)(F)C4(F)F)C=C3)CC2)CC1
InChIInChI=1S/C25H33F4N/c1-30-22-14-12-20(13-15-22)18-6-4-17(5-7-18)19-8-10-21(11-9-19)23-3-2-16-24(26,27)25(23,28)29/h2-3,8-10,16-18,20-22,30H,4-7,11-15H2,1H3
InChIKeyNGGYOCKPPDFSQU-UHFFFAOYSA-N
XLogP6.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine?
The IUPAC name of N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine (CID 144809478) is N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine.
What is the SMILES notation for N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine?
The canonical SMILES for N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine is CNC1CCC(C2CCC(C3=CCC(C4=CC=CC(F)(F)C4(F)F)C=C3)CC2)CC1.
What is the InChIKey of N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine?
The InChIKey is NGGYOCKPPDFSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F4N/c1-30-22-14-12-20(13-15-22)18-6-4-17(5-7-18)19-8-10-21(11-9-19)23-3-2-16-24(26,27)25(23,28)29/h2-3,8-10,16-18,20-22,30H,4-7,11-15H2,1H3.
What are the key properties of N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine?
N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine has a molecular weight of 423.54 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine is sourced from PubChem (CID 144809478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).