1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene

C12H15F3O — CID 91718972

IUPAC1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene
SMILESCC(C)CCOCc1c(F)ccc(F)c1F
InChIInChI=1S/C12H15F3O/c1-8(2)5-6-16-7-9-10(13)3-4-11(14)12(9)15/h3-4,8H,5-7H2,1-2H3
InChIKeySTEDACKMXQWCMV-UHFFFAOYSA-N
MW232.24 g/mol
LogP3.67
Rot. Bonds5

About 1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene

1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene (PubChem CID 91718972) has the molecular formula C12H15F3O and a molecular weight of 232.24 g/mol. Its IUPAC name is 1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene.

Molecular Properties

Compound Name1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene
PubChem CID91718972
Molecular FormulaC12H15F3O
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene
SMILESCC(C)CCOCc1c(F)ccc(F)c1F
InChIInChI=1S/C12H15F3O/c1-8(2)5-6-16-7-9-10(13)3-4-11(14)12(9)15/h3-4,8H,5-7H2,1-2H3
InChIKeySTEDACKMXQWCMV-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 53.67
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-fluoro-2-(3-methylbutoxymethyl)benzene
CID 91704397
[2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid
CID 54971119
2-fluoro-3-(3-methylbutoxymethyl)aniline
CID 107347874
1-(3-methylbutoxymethyl)-4-(propoxymethyl)benzene
CID 118041316
2-[(3-bromo-2,6-difluorophenyl)methoxy]-N-methylethanamine
CID 106264551
1-[2,4-difluoro-3-(methoxymethyl)phenyl]ethanol
CID 117290657
1-(2,3,6-trifluorophenyl)propan-2-amine
CID 55253455
[4-fluoro-2-(3-methylbutoxymethyl)phenyl]methanamine
CID 64764838
1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene
CID 170603031
(2,3,6-trifluorophenyl)methyl formate
CID 91719112
1-(4-fluoro-3-methylphenyl)-3-(3-methylbutoxy)propan-1-ol
CID 55095039
1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene
CID 114166530

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene?
The IUPAC name of 1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene (CID 91718972) is 1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene.
What is the SMILES notation for 1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene?
The canonical SMILES for 1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene is CC(C)CCOCc1c(F)ccc(F)c1F.
What is the InChIKey of 1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene?
The InChIKey is STEDACKMXQWCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O/c1-8(2)5-6-16-7-9-10(13)3-4-11(14)12(9)15/h3-4,8H,5-7H2,1-2H3.
What are the key properties of 1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene?
1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene has a molecular weight of 232.24 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trifluoro-3-(3-methylbutoxymethyl)benzene is sourced from PubChem (CID 91718972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).