2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol

C18H18ClF3O2 — CID 162591563

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol
SMILESCCCc1cc(Oc2ccc(Cl)c(C(F)(F)F)c2)ccc1CCO
InChIInChI=1S/C18H18ClF3O2/c1-2-3-13-10-14(5-4-12(13)8-9-23)24-15-6-7-17(19)16(11-15)18(20,21)22/h4-7,10-11,23H,2-3,8-9H2,1H3
InChIKeyRUMXKSZAWNNSEV-UHFFFAOYSA-N
MW358.79 g/mol
LogP5.64
Rot. Bonds6

About 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol

2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol (PubChem CID 162591563) has the molecular formula C18H18ClF3O2 and a molecular weight of 358.79 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol
PubChem CID162591563
Molecular FormulaC18H18ClF3O2
Molecular Weight358.79 g/mol
Exact Mass358.09
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol
SMILESCCCc1cc(Oc2ccc(Cl)c(C(F)(F)F)c2)ccc1CCO
InChIInChI=1S/C18H18ClF3O2/c1-2-3-13-10-14(5-4-12(13)8-9-23)24-15-6-7-17(19)16(11-15)18(20,21)22/h4-7,10-11,23H,2-3,8-9H2,1H3
InChIKeyRUMXKSZAWNNSEV-UHFFFAOYSA-N
XLogP5.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.79
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol (CID 162591563) is 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol is CCCc1cc(Oc2ccc(Cl)c(C(F)(F)F)c2)ccc1CCO.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol?
The InChIKey is RUMXKSZAWNNSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3O2/c1-2-3-13-10-14(5-4-12(13)8-9-23)24-15-6-7-17(19)16(11-15)18(20,21)22/h4-7,10-11,23H,2-3,8-9H2,1H3.
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol?
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol has a molecular weight of 358.79 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol is sourced from PubChem (CID 162591563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).