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

C13H16ClF3O — CID 57137714

IUPAC2-chloro-1-(2-propoxypropyl)-3-(trifluoromethyl)benzene
SMILESCCCOC(C)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C13H16ClF3O/c1-3-7-18-9(2)8-10-5-4-6-11(12(10)14)13(15,16)17/h4-6,9H,3,7-8H2,1-2H3
InChIKeyRRORGZWTBZONET-UHFFFAOYSA-N
MW280.72 g/mol
LogP4.72
Rot. Bonds5

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

2-chloro-1-(2-propoxypropyl)-3-(trifluoromethyl)benzene (PubChem CID 57137714) has the molecular formula C13H16ClF3O and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-chloro-1-(2-propoxypropyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-(2-propoxypropyl)-3-(trifluoromethyl)benzene
PubChem CID57137714
Molecular FormulaC13H16ClF3O
Molecular Weight280.72 g/mol
Exact Mass280.08
IUPAC Name2-chloro-1-(2-propoxypropyl)-3-(trifluoromethyl)benzene
SMILESCCCOC(C)Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C13H16ClF3O/c1-3-7-18-9(2)8-10-5-4-6-11(12(10)14)13(15,16)17/h4-6,9H,3,7-8H2,1-2H3
InChIKeyRRORGZWTBZONET-UHFFFAOYSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-propoxypropyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-(2-propoxypropyl)-3-(trifluoromethyl)benzene (CID 57137714) is 2-chloro-1-(2-propoxypropyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-(2-propoxypropyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-(2-propoxypropyl)-3-(trifluoromethyl)benzene is CCCOC(C)Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-1-(2-propoxypropyl)-3-(trifluoromethyl)benzene?
The InChIKey is RRORGZWTBZONET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3O/c1-3-7-18-9(2)8-10-5-4-6-11(12(10)14)13(15,16)17/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 2-chloro-1-(2-propoxypropyl)-3-(trifluoromethyl)benzene?
2-chloro-1-(2-propoxypropyl)-3-(trifluoromethyl)benzene has a molecular weight of 280.72 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-propoxypropyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 57137714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).