1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene

C19H29F3 — CID 18702610

IUPAC1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene
SMILESCCCCCCCC1CCC(C2(F)C=CCC(F)=C2F)CC1
InChIInChI=1S/C19H29F3/c1-2-3-4-5-6-8-15-10-12-16(13-11-15)19(22)14-7-9-17(20)18(19)21/h7,14-16H,2-6,8-13H2,1H3
InChIKeyZAAPVLWYINQHLN-UHFFFAOYSA-N
MW314.44 g/mol
LogP6.97
Rot. Bonds7

About 1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene

1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene (PubChem CID 18702610) has the molecular formula C19H29F3 and a molecular weight of 314.44 g/mol. Its IUPAC name is 1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene
PubChem CID18702610
Molecular FormulaC19H29F3
Molecular Weight314.44 g/mol
Exact Mass314.22
IUPAC Name1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene
SMILESCCCCCCCC1CCC(C2(F)C=CCC(F)=C2F)CC1
InChIInChI=1S/C19H29F3/c1-2-3-4-5-6-8-15-10-12-16(13-11-15)19(22)14-7-9-17(20)18(19)21/h7,14-16H,2-6,8-13H2,1H3
InChIKeyZAAPVLWYINQHLN-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.44
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trifluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene
CID 22373781
1,2,3-trifluoro-3-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexa-1,4-diene
CID 22373800
octadecane;pentadecylcyclopropane
CID 173301851
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
tetradecane;undecylcyclopropane
CID 173215670
1,6-difluoro-6-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,4-diene
CID 22373162
azane;hexylcyclopropane
CID 135322230
hexane;pentylcyclopropane
CID 159592467
1-fluoro-4-heptylcyclohexane
CID 71196298
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
4-hexylcyclopentene
CID 10487053

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene?
The IUPAC name of 1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene (CID 18702610) is 1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene?
The canonical SMILES for 1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene is CCCCCCCC1CCC(C2(F)C=CCC(F)=C2F)CC1.
What is the InChIKey of 1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene?
The InChIKey is ZAAPVLWYINQHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3/c1-2-3-4-5-6-8-15-10-12-16(13-11-15)19(22)14-7-9-17(20)18(19)21/h7,14-16H,2-6,8-13H2,1H3.
What are the key properties of 1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene?
1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene has a molecular weight of 314.44 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene is sourced from PubChem (CID 18702610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).