5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene

C16H21F3 — CID 90991272

IUPAC5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene
SMILESCCC1CCCC(C(C)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C16H21F3/c1-3-11-5-4-6-12(7-11)10(2)13-8-14(17)16(19)15(18)9-13/h8-12H,3-7H2,1-2H3
InChIKeyLEDMPTQZKAVSCX-UHFFFAOYSA-N
MW270.34 g/mol
LogP5.42
Rot. Bonds3

About 5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene

5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene (PubChem CID 90991272) has the molecular formula C16H21F3 and a molecular weight of 270.34 g/mol. Its IUPAC name is 5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene
PubChem CID90991272
Molecular FormulaC16H21F3
Molecular Weight270.34 g/mol
Exact Mass270.16
IUPAC Name5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene
SMILESCCC1CCCC(C(C)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C16H21F3/c1-3-11-5-4-6-12(7-11)10(2)13-8-14(17)16(19)15(18)9-13/h8-12H,3-7H2,1-2H3
InChIKeyLEDMPTQZKAVSCX-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.34
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3-ethylcyclohexyl)-(2,4,6-trifluorophenyl)methanol
CID 115808567
(3-ethylcyclohexyl)-(2,3,4,5,6-pentafluorophenyl)methanol
CID 115808432
(3-ethylcyclohexyl)-(3-fluoro-4-methoxyphenyl)methanamine
CID 65414540
(3-ethylcyclohexyl)-(4-methylsulfanylphenyl)methanol
CID 115808482
1-(4-chloro-2,5-difluorophenyl)-1-(3-ethylcyclohexyl)-N-methylmethanamine
CID 104992374
(4-bromo-2,6-difluorophenyl)-(3-ethylcyclohexyl)methanamine
CID 104992584
1-(3-ethylcyclohexyl)-2,2-difluoroethanol
CID 112699179
(2,6-difluorophenyl)-(3-ethylcyclohexyl)methanamine
CID 65412911
(1S,5R)-9-methyl-N-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine
CID 97323060
(3-ethylcyclohexyl)-(5-fluoro-3-pyridinyl)methanamine
CID 65414138
4-ethyl-N-(3,4,5-trifluorophenyl)cycloheptan-1-amine
CID 65083616
N-[(2-bromo-3,4-difluorophenyl)-(3-ethylcyclohexyl)methyl]ethanamine
CID 107539188

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene (CID 90991272) is 5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene is CCC1CCCC(C(C)c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene?
The InChIKey is LEDMPTQZKAVSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3/c1-3-11-5-4-6-12(7-11)10(2)13-8-14(17)16(19)15(18)9-13/h8-12H,3-7H2,1-2H3.
What are the key properties of 5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene?
5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene has a molecular weight of 270.34 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-ethylcyclohexyl)ethyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 90991272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).