1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene

C30H42F2 — CID 67895843

IUPAC1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene
SMILESCCCCCCCCC1CCC(C(C)c2ccc(-c3ccc(CC)cc3)c(F)c2F)CC1
InChIInChI=1S/C30H42F2/c1-4-6-7-8-9-10-11-24-14-16-25(17-15-24)22(3)27-20-21-28(30(32)29(27)31)26-18-12-23(5-2)13-19-26/h12-13,18-22,24-25H,4-11,14-17H2,1-3H3
InChIKeyKDPKVVXFTQDJEW-UHFFFAOYSA-N
MW440.66 g/mol
LogP9.85
Rot. Bonds11

About 1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene

1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene (PubChem CID 67895843) has the molecular formula C30H42F2 and a molecular weight of 440.66 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene
PubChem CID67895843
Molecular FormulaC30H42F2
Molecular Weight440.66 g/mol
Exact Mass440.33
IUPAC Name1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene
SMILESCCCCCCCCC1CCC(C(C)c2ccc(-c3ccc(CC)cc3)c(F)c2F)CC1
InChIInChI=1S/C30H42F2/c1-4-6-7-8-9-10-11-24-14-16-25(17-15-24)22(3)27-20-21-28(30(32)29(27)31)26-18-12-23(5-2)13-19-26/h12-13,18-22,24-25H,4-11,14-17H2,1-3H3
InChIKeyKDPKVVXFTQDJEW-UHFFFAOYSA-N
XLogP9.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.66
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzene
CID 139708745
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
1-[1-[4-[1-(4-butylcyclohexyl)ethyl]cyclohexyl]ethyl]-4-ethylbenzene
CID 19846789
2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene
CID 54366134
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065275
2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene
CID 20665383
1-ethyl-4-[2-(4-pentylcyclohexyl)phenyl]benzene
CID 154421706
1-(4-ethylphenyl)-2,3-difluoro-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 67895695
1-butan-2-yl-4-(4-ethylphenyl)-2,3-difluorobenzene
CID 123653432
2-fluoro-5-[4-[1-(4-pentylcyclohexyl)ethyl]phenyl]pyridine
CID 19765579
2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 58953294
1-ethyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 20654382

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene?
The IUPAC name of 1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene (CID 67895843) is 1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene.
What is the SMILES notation for 1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene?
The canonical SMILES for 1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene is CCCCCCCCC1CCC(C(C)c2ccc(-c3ccc(CC)cc3)c(F)c2F)CC1.
What is the InChIKey of 1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene?
The InChIKey is KDPKVVXFTQDJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2/c1-4-6-7-8-9-10-11-24-14-16-25(17-15-24)22(3)27-20-21-28(30(32)29(27)31)26-18-12-23(5-2)13-19-26/h12-13,18-22,24-25H,4-11,14-17H2,1-3H3.
What are the key properties of 1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene?
1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene has a molecular weight of 440.66 g/mol, XLogP of 9.85, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 67895843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).