1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene

C13H16F4O — CID 166931497

IUPAC1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene
SMILESCCC(C)Cc1c(F)cccc1OCC(F)(F)F
InChIInChI=1S/C13H16F4O/c1-3-9(2)7-10-11(14)5-4-6-12(10)18-8-13(15,16)17/h4-6,9H,3,7-8H2,1-2H3
InChIKeyAZELMKHACBNXCN-UHFFFAOYSA-N
MW264.26 g/mol
LogP4.36
Rot. Bonds5

About 1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene

1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene (PubChem CID 166931497) has the molecular formula C13H16F4O and a molecular weight of 264.26 g/mol. Its IUPAC name is 1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene
PubChem CID166931497
Molecular FormulaC13H16F4O
Molecular Weight264.26 g/mol
Exact Mass264.11
IUPAC Name1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene
SMILESCCC(C)Cc1c(F)cccc1OCC(F)(F)F
InChIInChI=1S/C13H16F4O/c1-3-9(2)7-10-11(14)5-4-6-12(10)18-8-13(15,16)17/h4-6,9H,3,7-8H2,1-2H3
InChIKeyAZELMKHACBNXCN-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-1-propan-2-yl-3-(2,2,2-trifluoroethoxy)benzene
CID 174349481
1-(2-fluoro-6-methoxyphenyl)butan-2-amine;hydrochloride
CID 170889150
1-[[2,3-bis(2,2,2-trifluoroethoxy)phenyl]disulfanyl]-2,3-bis(2,2,2-trifluoroethoxy)benzene
CID 87534092
2-propan-2-yloxy-6-(2,2,2-trifluoroethoxy)aniline
CID 113393427
(1R)-1-[2-(2,2,2-trifluoroethoxy)phenyl]propan-1-ol
CID 63365266
2-[2-(aminomethyl)-3-fluorophenoxy]-N-butan-2-ylacetamide
CID 43609214
1-ethoxy-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene
CID 158664029
2-ethyl-1-fluoro-3-(trifluoromethoxy)benzene
CID 131169258
1-(1-methylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)benzene
CID 147194689
2-bromo-1-fluoro-3-(2-methylbutyl)benzene
CID 131992964
2-(3-chloro-2-methylpropyl)-1,3-difluorobenzene
CID 18989689
2-(3-bromo-2-methylpropyl)-1,3-difluorobenzene
CID 64671779

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene (CID 166931497) is 1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene is CCC(C)Cc1c(F)cccc1OCC(F)(F)F.
What is the InChIKey of 1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is AZELMKHACBNXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4O/c1-3-9(2)7-10-11(14)5-4-6-12(10)18-8-13(15,16)17/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene?
1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 264.26 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(2-methylbutyl)-3-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 166931497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).