2-chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene

C11H12ClF3O — CID 57028806

IUPAC2-chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene
SMILESCOC(C)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C11H12ClF3O/c1-7(16-2)6-8-4-3-5-9(10(8)12)11(13,14)15/h3-5,7H,6H2,1-2H3
InChIKeyMLIVKQXARDPTLT-UHFFFAOYSA-N
MW252.66 g/mol
LogP3.94
Rot. Bonds3

About 2-chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene

2-chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene (PubChem CID 57028806) has the molecular formula C11H12ClF3O and a molecular weight of 252.66 g/mol. Its IUPAC name is 2-chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene
PubChem CID57028806
Molecular FormulaC11H12ClF3O
Molecular Weight252.66 g/mol
Exact Mass252.05
IUPAC Name2-chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene
SMILESCOC(C)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C11H12ClF3O/c1-7(16-2)6-8-4-3-5-9(10(8)12)11(13,14)15/h3-5,7H,6H2,1-2H3
InChIKeyMLIVKQXARDPTLT-UHFFFAOYSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-Chloro-3-(trifluoromethyl)phenyl]ethan-1-ol
CID 44890727
2-((2-Chloro-5-(trifluoromethyl)phenyl)methyl)oxirane
CID 165973265
2-(2-Chlorobenzyl)-3-methyloxirane
CID 129742470
(1-Chloro-1,2,2-trifluoro-2-methoxyethyl)benzene
CID 11117705
2-[4-Chloro-3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 21082583
1-[4-Chloro-3-(trifluoromethyl)phenyl]propan-2-yl carbamate
CID 21546711
1-[4-Chloro-3-(trifluoromethyl)phenyl]propan-1-ol
CID 21585200
1-Chloro-2-[2-(2-fluoroethoxy)propyl]benzene
CID 22164152
2-[2-Chloro-5-(trifluoromethyl)phenyl]oxirane
CID 22379757
2-Chloro-4-fluoro-1-(3-methoxypropyl)benzene
CID 23548507
1-Chloro-3-(2,2-difluoro-3-methoxypentyl)benzene
CID 53954107
2-Chloro-4-fluoro-1-(4-methoxyhexan-3-yl)benzene
CID 54017629

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene (CID 57028806) is 2-chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene is COC(C)Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene?
The InChIKey is MLIVKQXARDPTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3O/c1-7(16-2)6-8-4-3-5-9(10(8)12)11(13,14)15/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene?
2-chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene has a molecular weight of 252.66 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-methoxypropyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 57028806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).