2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene

C27H36F2O — CID 134358520

IUPAC2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
SMILESCCCCCCC1CCC(c2ccc(-c3ccc(OCCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C27H36F2O/c1-3-5-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)24-17-18-25(30-19-4-2)27(29)26(24)28/h13-18,20-21H,3-12,19H2,1-2H3
InChIKeyNJGOHBLWMLHEMU-UHFFFAOYSA-N
MW414.58 g/mol
LogP8.66
Rot. Bonds10

About 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene

2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene (PubChem CID 134358520) has the molecular formula C27H36F2O and a molecular weight of 414.58 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
PubChem CID134358520
Molecular FormulaC27H36F2O
Molecular Weight414.58 g/mol
Exact Mass414.27
IUPAC Name2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
SMILESCCCCCCC1CCC(c2ccc(-c3ccc(OCCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C27H36F2O/c1-3-5-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)24-17-18-25(30-19-4-2)27(29)26(24)28/h13-18,20-21H,3-12,19H2,1-2H3
InChIKeyNJGOHBLWMLHEMU-UHFFFAOYSA-N
XLogP8.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 58.66
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

2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
2,3-difluoro-1-(6-methoxyhexoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 90049295
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene;1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene;1-[4-(4-butylcyclohexyl)phenyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene;1-ethoxy-4-[4-(4-ethylcyclohexyl)phenyl]-2,3-difluorobenzene;1-[4-(4-ethylcyclohexyl)phenyl]-2,3-difluoro-4-methylbenzene
CID 158921345
1-ethenoxy-2,3-difluoro-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 134358618
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 154607360
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene
CID 134358629

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene (CID 134358520) is 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene is CCCCCCC1CCC(c2ccc(-c3ccc(OCCC)c(F)c3F)cc2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene?
The InChIKey is NJGOHBLWMLHEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2O/c1-3-5-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)24-17-18-25(30-19-4-2)27(29)26(24)28/h13-18,20-21H,3-12,19H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene?
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene has a molecular weight of 414.58 g/mol, XLogP of 8.66, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene is sourced from PubChem (CID 134358520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).