5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene

C31H43F3O — CID 67613930

IUPAC5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene
SMILESCCCCCCCCCCC1CCC(CCC(Oc2cc(F)c(F)c(F)c2)c2ccccc2)CC1
InChIInChI=1S/C31H43F3O/c1-2-3-4-5-6-7-8-10-13-24-16-18-25(19-17-24)20-21-30(26-14-11-9-12-15-26)35-27-22-28(32)31(34)29(33)23-27/h9,11-12,14-15,22-25,30H,2-8,10,13,16-21H2,1H3
InChIKeyPRWAURORVWLRFZ-UHFFFAOYSA-N
MW488.68 g/mol
LogP10.34
Rot. Bonds15

About 5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene

5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene (PubChem CID 67613930) has the molecular formula C31H43F3O and a molecular weight of 488.68 g/mol. Its IUPAC name is 5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene
PubChem CID67613930
Molecular FormulaC31H43F3O
Molecular Weight488.68 g/mol
Exact Mass488.33
IUPAC Name5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene
SMILESCCCCCCCCCCC1CCC(CCC(Oc2cc(F)c(F)c(F)c2)c2ccccc2)CC1
InChIInChI=1S/C31H43F3O/c1-2-3-4-5-6-7-8-10-13-24-16-18-25(19-17-24)20-21-30(26-14-11-9-12-15-26)35-27-22-28(32)31(34)29(33)23-27/h9,11-12,14-15,22-25,30H,2-8,10,13,16-21H2,1H3
InChIKeyPRWAURORVWLRFZ-UHFFFAOYSA-N
XLogP10.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene
CID 67677660
2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile
CID 67613496
1-[1-phenyl-3-(4-propylcyclohexyl)propoxy]-4-(trifluoromethyl)benzene
CID 67613693
4-(4-pentylcyclohexyl)butan-2-yloxybenzene
CID 70114949
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane
CID 162239496
(4-hexylcyclohexyl)methoxybenzene
CID 57019623
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene
CID 157460105
1-benzhydryl-4-octylpiperidine;hydrobromide
CID 54609247
2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol
CID 54421133
[1,2-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl]sulfanylbenzene
CID 101049660

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene (CID 67613930) is 5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene is CCCCCCCCCCC1CCC(CCC(Oc2cc(F)c(F)c(F)c2)c2ccccc2)CC1.
What is the InChIKey of 5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene?
The InChIKey is PRWAURORVWLRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F3O/c1-2-3-4-5-6-7-8-10-13-24-16-18-25(19-17-24)20-21-30(26-14-11-9-12-15-26)35-27-22-28(32)31(34)29(33)23-27/h9,11-12,14-15,22-25,30H,2-8,10,13,16-21H2,1H3.
What are the key properties of 5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene?
5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene has a molecular weight of 488.68 g/mol, XLogP of 10.34, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 67613930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).