1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene

C22H31F3 — CID 58555509

IUPAC1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene
SMILESCCCC1CCC(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)C1
InChIInChI=1S/C22H31F3/c1-2-3-16-8-11-19(12-16)18-9-6-15(7-10-18)4-5-17-13-20(23)22(25)21(24)14-17/h13-16,18-19H,2-12H2,1H3
InChIKeyDGRKUNLVNOLOFA-UHFFFAOYSA-N
MW352.48 g/mol
LogP7.06
Rot. Bonds6

About 1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene

1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene (PubChem CID 58555509) has the molecular formula C22H31F3 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene
PubChem CID58555509
Molecular FormulaC22H31F3
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Name1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene
SMILESCCCC1CCC(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)C1
InChIInChI=1S/C22H31F3/c1-2-3-16-8-11-19(12-16)18-9-6-15(7-10-18)4-5-17-13-20(23)22(25)21(24)14-17/h13-16,18-19H,2-12H2,1H3
InChIKeyDGRKUNLVNOLOFA-UHFFFAOYSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58839855
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383221
1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 67590146
1,2,3-trifluoro-5-[2-[4-(4-hept-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54493885
1,3-difluoro-2-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
CID 21136635
3-propylbicyclo[4.2.0]octane
CID 145186098
1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54125940
1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
CID 67589901
1,2,3-trifluoro-5-[2-(4-propylcyclohexyl)propyl]benzene
CID 139691879
1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 20654364
2-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-1-prop-1-ynylbenzene
CID 18653628
2-propyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384631

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene (CID 58555509) is 1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene is CCCC1CCC(C2CCC(CCc3cc(F)c(F)c(F)c3)CC2)C1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene?
The InChIKey is DGRKUNLVNOLOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3/c1-2-3-16-8-11-19(12-16)18-9-6-15(7-10-18)4-5-17-13-20(23)22(25)21(24)14-17/h13-16,18-19H,2-12H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene?
1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene has a molecular weight of 352.48 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 58555509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).