1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene

C20H30F2 — CID 140978413

IUPAC1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene
SMILESCCCCC1(CC)CCC(CCc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C20H30F2/c1-3-5-10-20(4-2)11-8-16(9-12-20)6-7-17-13-18(21)15-19(22)14-17/h13-16H,3-12H2,1-2H3
InChIKeyBKQQGZPSLCDWCH-UHFFFAOYSA-N
MW308.46 g/mol
LogP6.67
Rot. Bonds7

About 1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene

1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene (PubChem CID 140978413) has the molecular formula C20H30F2 and a molecular weight of 308.46 g/mol. Its IUPAC name is 1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene
PubChem CID140978413
Molecular FormulaC20H30F2
Molecular Weight308.46 g/mol
Exact Mass308.23
IUPAC Name1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene
SMILESCCCCC1(CC)CCC(CCc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C20H30F2/c1-3-5-10-20(4-2)11-8-16(9-12-20)6-7-17-13-18(21)15-19(22)14-17/h13-16H,3-12H2,1-2H3
InChIKeyBKQQGZPSLCDWCH-UHFFFAOYSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene
CID 79698209
1-butyl-1,3-diethylcyclopentane
CID 144986630
4-[2-(4-butylcyclohexyl)ethyl]-1-(3,5-difluorophenyl)cyclohexan-1-ol
CID 23169438
1,3-difluoro-5-[2-(4-pentylcyclohexyl)propyl]benzene
CID 139691903
1-ethyl-1-hexyl-4-(4-hexylcyclohexyl)cyclohexane
CID 18597123
4-(4-butylcyclohexyl)-1-ethyl-1-hexylcyclohexane
CID 18597121
1-[[1-(bromomethyl)-4-butylcyclohexyl]methyl]-2,4-difluorobenzene
CID 66050829
4-butyl-1-(chloromethyl)-1-ethylcyclohexane
CID 66035295
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 20653978
4-[3-(3,5-difluorophenyl)propyl]piperidine
CID 21180614
N-[(1,4-dibutylcyclohexyl)methyl]ethanamine
CID 63523259
1-(bromomethyl)-4-butyl-1-octylcyclohexane
CID 66047977

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene?
The IUPAC name of 1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene (CID 140978413) is 1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene is CCCCC1(CC)CCC(CCc2cc(F)cc(F)c2)CC1.
What is the InChIKey of 1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene?
The InChIKey is BKQQGZPSLCDWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2/c1-3-5-10-20(4-2)11-8-16(9-12-20)6-7-17-13-18(21)15-19(22)14-17/h13-16H,3-12H2,1-2H3.
What are the key properties of 1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene?
1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene has a molecular weight of 308.46 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butyl-4-ethylcyclohexyl)ethyl]-3,5-difluorobenzene is sourced from PubChem (CID 140978413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).