1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene

C14H18F4O — CID 130204928

IUPAC1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene
SMILESCCCC(CC)OCc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C14H18F4O/c1-3-6-10(4-2)19-9-11-12(14(16,17)18)7-5-8-13(11)15/h5,7-8,10H,3-4,6,9H2,1-2H3
InChIKeyMAQFYTJDXGGBOG-UHFFFAOYSA-N
MW278.29 g/mol
LogP4.94
Rot. Bonds6

About 1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene

1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene (PubChem CID 130204928) has the molecular formula C14H18F4O and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene
PubChem CID130204928
Molecular FormulaC14H18F4O
Molecular Weight278.29 g/mol
Exact Mass278.13
IUPAC Name1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene
SMILESCCCC(CC)OCc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C14H18F4O/c1-3-6-10(4-2)19-9-11-12(14(16,17)18)7-5-8-13(11)15/h5,7-8,10H,3-4,6,9H2,1-2H3
InChIKeyMAQFYTJDXGGBOG-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-fluoro-2-(methoxymethyl)-3-(trifluoromethyl)benzene
CID 91726979
2-(butoxymethyl)-1-fluoro-3-(trifluoromethyl)benzene
CID 91727031
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate
CID 91726949
pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730854
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227313
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate
CID 91726947
2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine
CID 53403533
3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]azetidine
CID 122238602
1-(2-fluorophenyl)-2-propyl-3-(trifluoromethyl)benzene
CID 91198653
5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate
CID 91726971
[2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate
CID 91715797
1-(2-methoxypentyl)-2-(trifluoromethyl)benzene
CID 154551789

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene (CID 130204928) is 1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene is CCCC(CC)OCc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene?
The InChIKey is MAQFYTJDXGGBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4O/c1-3-6-10(4-2)19-9-11-12(14(16,17)18)7-5-8-13(11)15/h5,7-8,10H,3-4,6,9H2,1-2H3.
What are the key properties of 1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene?
1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene has a molecular weight of 278.29 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(hexan-3-yloxymethyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 130204928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).