1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene

C26H34F2O — CID 67677660

IUPAC1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene
SMILESCCCCCC1CCC(CCC(Oc2ccc(F)c(F)c2)c2ccccc2)CC1
InChIInChI=1S/C26H34F2O/c1-2-3-5-8-20-11-13-21(14-12-20)15-18-26(22-9-6-4-7-10-22)29-23-16-17-24(27)25(28)19-23/h4,6-7,9-10,16-17,19-21,26H,2-3,5,8,11-15,18H2,1H3
InChIKeyNFDASRZBYKMVQF-UHFFFAOYSA-N
MW400.55 g/mol
LogP8.25
Rot. Bonds10

About 1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene

1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene (PubChem CID 67677660) has the molecular formula C26H34F2O and a molecular weight of 400.55 g/mol. Its IUPAC name is 1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene
PubChem CID67677660
Molecular FormulaC26H34F2O
Molecular Weight400.55 g/mol
Exact Mass400.26
IUPAC Name1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene
SMILESCCCCCC1CCC(CCC(Oc2ccc(F)c(F)c2)c2ccccc2)CC1
InChIInChI=1S/C26H34F2O/c1-2-3-5-8-20-11-13-21(14-12-20)15-18-26(22-9-6-4-7-10-22)29-23-16-17-24(27)25(28)19-23/h4,6-7,9-10,16-17,19-21,26H,2-3,5,8,11-15,18H2,1H3
InChIKeyNFDASRZBYKMVQF-UHFFFAOYSA-N
XLogP8.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-decylcyclohexyl)-1-phenylpropoxy]-1,2,3-trifluorobenzene
CID 67613930
2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile
CID 67613496
1-[1-phenyl-3-(4-propylcyclohexyl)propoxy]-4-(trifluoromethyl)benzene
CID 67613693
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
4-(4-pentylcyclohexyl)butan-2-yloxybenzene
CID 70114949
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
(3,4-difluorophenyl) 1-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18940082
formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene
CID 157460105
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol
CID 54421133
1,2-difluoro-4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene
CID 67797912

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene?
The IUPAC name of 1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene (CID 67677660) is 1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene.
What is the SMILES notation for 1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene?
The canonical SMILES for 1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene is CCCCCC1CCC(CCC(Oc2ccc(F)c(F)c2)c2ccccc2)CC1.
What is the InChIKey of 1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene?
The InChIKey is NFDASRZBYKMVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2O/c1-2-3-5-8-20-11-13-21(14-12-20)15-18-26(22-9-6-4-7-10-22)29-23-16-17-24(27)25(28)19-23/h4,6-7,9-10,16-17,19-21,26H,2-3,5,8,11-15,18H2,1H3.
What are the key properties of 1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene?
1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene has a molecular weight of 400.55 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzene is sourced from PubChem (CID 67677660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).