1-(2-butan-2-yloxypropyl)-2-chloro-3-(trifluoromethyl)benzene

C14H18ClF3O — CID 57094451

IUPAC1-(2-butan-2-yloxypropyl)-2-chloro-3-(trifluoromethyl)benzene
SMILESCCC(C)OC(C)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C14H18ClF3O/c1-4-9(2)19-10(3)8-11-6-5-7-12(13(11)15)14(16,17)18/h5-7,9-10H,4,8H2,1-3H3
InChIKeyUVKSOTCIQUSBBT-UHFFFAOYSA-N
MW294.74 g/mol
LogP5.10
Rot. Bonds5

About 1-(2-butan-2-yloxypropyl)-2-chloro-3-(trifluoromethyl)benzene

1-(2-butan-2-yloxypropyl)-2-chloro-3-(trifluoromethyl)benzene (PubChem CID 57094451) has the molecular formula C14H18ClF3O and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-(2-butan-2-yloxypropyl)-2-chloro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-butan-2-yloxypropyl)-2-chloro-3-(trifluoromethyl)benzene
PubChem CID57094451
Molecular FormulaC14H18ClF3O
Molecular Weight294.74 g/mol
Exact Mass294.10
IUPAC Name1-(2-butan-2-yloxypropyl)-2-chloro-3-(trifluoromethyl)benzene
SMILESCCC(C)OC(C)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C14H18ClF3O/c1-4-9(2)19-10(3)8-11-6-5-7-12(13(11)15)14(16,17)18/h5-7,9-10H,4,8H2,1-3H3
InChIKeyUVKSOTCIQUSBBT-UHFFFAOYSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.74
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-((2-Chloro-5-(trifluoromethyl)phenyl)methyl)oxirane
CID 165973265
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CID 154711758
2-(2-Chlorobenzyl)-3-methyloxirane
CID 129742470
1-Chloro-2-[1-(2-fluoroethoxy)-2-methylpropyl]benzene
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1-Chloro-2-[2-(2-fluoroethoxy)propyl]benzene
CID 22164152
1-Chloro-3-(2,2-difluoro-3-methoxypentyl)benzene
CID 53954107
2-Chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene
CID 54017629
[1-Chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate
CID 54125922
1-(2-Butoxypropyl)-2-chloro-4-fluorobenzene
CID 54140986
1-Chloro-3-fluoro-2-(2-methoxypropyl)benzene
CID 54183067
1-(2-Butoxypropyl)-4-chloro-2-fluorobenzene
CID 54568436
2-Chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene
CID 57028806

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-yloxypropyl)-2-chloro-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-butan-2-yloxypropyl)-2-chloro-3-(trifluoromethyl)benzene (CID 57094451) is 1-(2-butan-2-yloxypropyl)-2-chloro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-butan-2-yloxypropyl)-2-chloro-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-butan-2-yloxypropyl)-2-chloro-3-(trifluoromethyl)benzene is CCC(C)OC(C)Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 1-(2-butan-2-yloxypropyl)-2-chloro-3-(trifluoromethyl)benzene?
The InChIKey is UVKSOTCIQUSBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3O/c1-4-9(2)19-10(3)8-11-6-5-7-12(13(11)15)14(16,17)18/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of 1-(2-butan-2-yloxypropyl)-2-chloro-3-(trifluoromethyl)benzene?
1-(2-butan-2-yloxypropyl)-2-chloro-3-(trifluoromethyl)benzene has a molecular weight of 294.74 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-yloxypropyl)-2-chloro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 57094451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).