5-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyloxane

C14H16ClF3O — CID 174639619

IUPAC5-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyloxane
SMILESCC1(C)CCC(c2ccc(Cl)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C14H16ClF3O/c1-13(2)6-5-10(8-19-13)9-3-4-12(15)11(7-9)14(16,17)18/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyIVVXUIFJQGEGHH-UHFFFAOYSA-N
MW292.73 g/mol
LogP5.03
Rot. Bonds1

About 5-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyloxane

5-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyloxane (PubChem CID 174639619) has the molecular formula C14H16ClF3O and a molecular weight of 292.73 g/mol. Its IUPAC name is 5-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyloxane.

Molecular Properties

Compound Name5-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyloxane
PubChem CID174639619
Molecular FormulaC14H16ClF3O
Molecular Weight292.73 g/mol
Exact Mass292.08
IUPAC Name5-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyloxane
SMILESCC1(C)CCC(c2ccc(Cl)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C14H16ClF3O/c1-13(2)6-5-10(8-19-13)9-3-4-12(15)11(7-9)14(16,17)18/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyIVVXUIFJQGEGHH-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.73
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4,4-dimethylcyclohexyl)-1-methyl-2-(trifluoromethyl)benzene
CID 168837355
2-[4-chloro-3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 21082583
(4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 124634597
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]piperidine
CID 171195520
(1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 54580784
(4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171185811
(4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 171252733
4-chloro-N-[1-(1-methylcyclopropyl)ethyl]-3-(trifluoromethyl)aniline
CID 43363314
4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81303206
4-(oxan-4-yl)-2-(trifluoromethyl)aniline
CID 172649951
1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride
CID 170897906
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine
CID 69345184

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyloxane?
The IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyloxane (CID 174639619) is 5-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyloxane.
What is the SMILES notation for 5-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyloxane?
The canonical SMILES for 5-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyloxane is CC1(C)CCC(c2ccc(Cl)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyloxane?
The InChIKey is IVVXUIFJQGEGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3O/c1-13(2)6-5-10(8-19-13)9-3-4-12(15)11(7-9)14(16,17)18/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of 5-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyloxane?
5-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyloxane has a molecular weight of 292.73 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyloxane is sourced from PubChem (CID 174639619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).