1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene

C18H25F3O — CID 15250368

IUPAC1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene
SMILESCCCCCC1CCC(COc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C18H25F3O/c1-2-3-4-5-13-6-8-14(9-7-13)12-22-18-11-16(20)15(19)10-17(18)21/h10-11,13-14H,2-9,12H2,1H3
InChIKeyQIPWXYSJSTVCKK-UHFFFAOYSA-N
MW314.39 g/mol
LogP5.87
Rot. Bonds7

About 1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene

1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene (PubChem CID 15250368) has the molecular formula C18H25F3O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene.

Molecular Properties

Compound Name1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene
PubChem CID15250368
Molecular FormulaC18H25F3O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene
SMILESCCCCCC1CCC(COc2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C18H25F3O/c1-2-3-4-5-13-6-8-14(9-7-13)12-22-18-11-16(20)15(19)10-17(18)21/h10-11,13-14H,2-9,12H2,1H3
InChIKeyQIPWXYSJSTVCKK-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.39
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-butylcyclohexyl)methoxy]-2,4-difluorobenzene
CID 67806514
2-fluoro-1-[(4-pentylcyclohexyl)methoxy]-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19008189
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
1-(4-butylcyclohexyl)-4-ethoxy-2,5-difluorobenzene
CID 19103605
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene
CID 19870097
N-butyl-3-methyl-4-[(4-pentylcyclohexyl)methoxy]aniline
CID 19008449
7,8-difluoro-2-pentyl-6-[(4-pentylcyclohexyl)methoxy]-3,4-dihydro-2H-chromene
CID 102471063
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
2,3-difluoro-1,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 170215398
1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene
CID 134465089
2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639251

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene?
The IUPAC name of 1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene (CID 15250368) is 1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene.
What is the SMILES notation for 1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene?
The canonical SMILES for 1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene is CCCCCC1CCC(COc2cc(F)c(F)cc2F)CC1.
What is the InChIKey of 1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene?
The InChIKey is QIPWXYSJSTVCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O/c1-2-3-4-5-13-6-8-14(9-7-13)12-22-18-11-16(20)15(19)10-17(18)21/h10-11,13-14H,2-9,12H2,1H3.
What are the key properties of 1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene?
1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene has a molecular weight of 314.39 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trifluoro-5-[(4-pentylcyclohexyl)methoxy]benzene is sourced from PubChem (CID 15250368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).