4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine

C23H26F3N — CID 163549652

IUPAC4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine
SMILESCC1(F)C(CC2=CC=C(N)CC2)=C(F)C(F)=C(C2=CC=CCC2)C1C1CC1
InChIInChI=1S/C23H26F3N/c1-23(26)18(13-14-7-11-17(27)12-8-14)21(24)22(25)19(20(23)16-9-10-16)15-5-3-2-4-6-15/h2-3,5,7,11,16,20H,4,6,8-10,12-13,27H2,1H3
InChIKeyFHZUQSPHAQWGAA-UHFFFAOYSA-N
MW373.46 g/mol
LogP6.43
Rot. Bonds4

About 4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine

4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine (PubChem CID 163549652) has the molecular formula C23H26F3N and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine
PubChem CID163549652
Molecular FormulaC23H26F3N
Molecular Weight373.46 g/mol
Exact Mass373.20
IUPAC Name4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine
SMILESCC1(F)C(CC2=CC=C(N)CC2)=C(F)C(F)=C(C2=CC=CCC2)C1C1CC1
InChIInChI=1S/C23H26F3N/c1-23(26)18(13-14-7-11-17(27)12-8-14)21(24)22(25)19(20(23)16-9-10-16)15-5-3-2-4-6-15/h2-3,5,7,11,16,20H,4,6,8-10,12-13,27H2,1H3
InChIKeyFHZUQSPHAQWGAA-UHFFFAOYSA-N
XLogP6.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine (CID 163549652) is 4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine is CC1(F)C(CC2=CC=C(N)CC2)=C(F)C(F)=C(C2=CC=CCC2)C1C1CC1.
What is the InChIKey of 4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine?
The InChIKey is FHZUQSPHAQWGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N/c1-23(26)18(13-14-7-11-17(27)12-8-14)21(24)22(25)19(20(23)16-9-10-16)15-5-3-2-4-6-15/h2-3,5,7,11,16,20H,4,6,8-10,12-13,27H2,1H3.
What are the key properties of 4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine?
4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine has a molecular weight of 373.46 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexa-1,3-dien-1-yl-5-cyclopropyl-2,3,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 163549652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).