5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene

C18H25F3 — CID 15176842

IUPAC5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene
SMILESCCCCC1CCC(CCc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C18H25F3/c1-2-3-4-13-5-7-14(8-6-13)9-10-15-11-16(19)18(21)17(20)12-15/h11-14H,2-10H2,1H3
InChIKeySHFRTPZUXWWTKA-UHFFFAOYSA-N
MW298.39 g/mol
LogP6.03
Rot. Bonds6

About 5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene

5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene (PubChem CID 15176842) has the molecular formula C18H25F3 and a molecular weight of 298.39 g/mol. Its IUPAC name is 5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene
PubChem CID15176842
Molecular FormulaC18H25F3
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene
SMILESCCCCC1CCC(CCc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C18H25F3/c1-2-3-4-13-5-7-14(8-6-13)9-10-15-11-16(19)18(21)17(20)12-15/h11-14H,2-10H2,1H3
InChIKeySHFRTPZUXWWTKA-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.39
LogP ≤ 56.03
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene (CID 15176842) is 5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene is CCCCC1CCC(CCc2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene?
The InChIKey is SHFRTPZUXWWTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3/c1-2-3-4-13-5-7-14(8-6-13)9-10-15-11-16(19)18(21)17(20)12-15/h11-14H,2-10H2,1H3.
What are the key properties of 5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene?
5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene has a molecular weight of 298.39 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 15176842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).