hexane;1-methyl-3-(trifluoromethoxy)benzene

C14H21F3O — CID 143689144

IUPAChexane;1-methyl-3-(trifluoromethoxy)benzene
SMILESCCCCCC.Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C8H7F3O.C6H14/c1-6-3-2-4-7(5-6)12-8(9,10)11;1-3-5-6-4-2/h2-5H,1H3;3-6H2,1-2H3
InChIKeyZTMAXKGBEZYYKU-UHFFFAOYSA-N
MW262.31 g/mol
LogP5.48
Rot. Bonds4

About hexane;1-methyl-3-(trifluoromethoxy)benzene

hexane;1-methyl-3-(trifluoromethoxy)benzene (PubChem CID 143689144) has the molecular formula C14H21F3O and a molecular weight of 262.31 g/mol. Its IUPAC name is hexane;1-methyl-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Namehexane;1-methyl-3-(trifluoromethoxy)benzene
PubChem CID143689144
Molecular FormulaC14H21F3O
Molecular Weight262.31 g/mol
Exact Mass262.15
IUPAC Namehexane;1-methyl-3-(trifluoromethoxy)benzene
SMILESCCCCCC.Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C8H7F3O.C6H14/c1-6-3-2-4-7(5-6)12-8(9,10)11;1-3-5-6-4-2/h2-5H,1H3;3-6H2,1-2H3
InChIKeyZTMAXKGBEZYYKU-UHFFFAOYSA-N
XLogP5.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.31
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
1-methyl-3-(trifluoromethoxy)benzene;sulfuryl dichloride
CID 161048134
1-(1,1-difluoropropoxy)-3-methylbenzene
CID 67588241
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
1-chloropentane;sulfane;trifluoromethoxybenzene
CID 174892257
1-[3-(trifluoromethoxy)phenyl]nonan-1-amine
CID 115854116
1-hexan-2-yl-3-(trifluoromethoxy)benzene
CID 123947966
N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine
CID 115854010
(3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium
CID 165011553
N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83304199

Frequently Asked Questions

What is the IUPAC name of hexane;1-methyl-3-(trifluoromethoxy)benzene?
The IUPAC name of hexane;1-methyl-3-(trifluoromethoxy)benzene (CID 143689144) is hexane;1-methyl-3-(trifluoromethoxy)benzene.
What is the SMILES notation for hexane;1-methyl-3-(trifluoromethoxy)benzene?
The canonical SMILES for hexane;1-methyl-3-(trifluoromethoxy)benzene is CCCCCC.Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of hexane;1-methyl-3-(trifluoromethoxy)benzene?
The InChIKey is ZTMAXKGBEZYYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O.C6H14/c1-6-3-2-4-7(5-6)12-8(9,10)11;1-3-5-6-4-2/h2-5H,1H3;3-6H2,1-2H3.
What are the key properties of hexane;1-methyl-3-(trifluoromethoxy)benzene?
hexane;1-methyl-3-(trifluoromethoxy)benzene has a molecular weight of 262.31 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;1-methyl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 143689144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).