1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene

C39H49F3 — CID 67737924

IUPAC1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
SMILESCCCCCCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CC)c(F)c5F)cc4)cc3F)CC2)CC1
InChIInChI=1S/C39H49F3/c1-3-5-6-7-8-9-27-10-12-29(13-11-27)30-14-18-32(19-15-30)35-24-23-34(26-37(35)40)31-16-20-33(21-17-31)36-25-22-28(4-2)38(41)39(36)42/h16-17,20-27,29-30,32H,3-15,18-19H2,1-2H3
InChIKeyLHNINIYMKQGZRD-UHFFFAOYSA-N
MW574.82 g/mol
LogP12.44
Rot. Bonds11

About 1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene

1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene (PubChem CID 67737924) has the molecular formula C39H49F3 and a molecular weight of 574.82 g/mol. Its IUPAC name is 1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
PubChem CID67737924
Molecular FormulaC39H49F3
Molecular Weight574.82 g/mol
Exact Mass574.38
IUPAC Name1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
SMILESCCCCCCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CC)c(F)c5F)cc4)cc3F)CC2)CC1
InChIInChI=1S/C39H49F3/c1-3-5-6-7-8-9-27-10-12-29(13-11-27)30-14-18-32(19-15-30)35-24-23-34(26-37(35)40)31-16-20-33(21-17-31)36-25-22-28(4-2)38(41)39(36)42/h16-17,20-27,29-30,32H,3-15,18-19H2,1-2H3
InChIKeyLHNINIYMKQGZRD-UHFFFAOYSA-N
XLogP12.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.82
LogP ≤ 512.44
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

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-hex-2-enylbenzene
CID 77345512
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-[(Z)-hex-2-enyl]benzene
CID 67738094
1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67738080
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
2,3-difluoro-1-[4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-pent-2-enylbenzene
CID 77343546
1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737929
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
CID 67737967
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67738035
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67737935
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772392
2,3-difluoro-1-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-3-enylbenzene
CID 77343545

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene?
The IUPAC name of 1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene (CID 67737924) is 1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene.
What is the SMILES notation for 1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene?
The canonical SMILES for 1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene is CCCCCCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CC)c(F)c5F)cc4)cc3F)CC2)CC1.
What is the InChIKey of 1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene?
The InChIKey is LHNINIYMKQGZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49F3/c1-3-5-6-7-8-9-27-10-12-29(13-11-27)30-14-18-32(19-15-30)35-24-23-34(26-37(35)40)31-16-20-33(21-17-31)36-25-22-28(4-2)38(41)39(36)42/h16-17,20-27,29-30,32H,3-15,18-19H2,1-2H3.
What are the key properties of 1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene?
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene has a molecular weight of 574.82 g/mol, XLogP of 12.44, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene is sourced from PubChem (CID 67737924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).