1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

C15H16ClF3O3 — CID 70411188

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3ccc(Cl)c(C(F)(F)F)c3)(OC1)OC2
InChIInChI=1S/C15H16ClF3O3/c1-2-5-13-7-20-15(21-8-13,22-9-13)10-3-4-12(16)11(6-10)14(17,18)19/h3-4,6H,2,5,7-9H2,1H3
InChIKeyGBXRPCPJICAKSJ-UHFFFAOYSA-N
MW336.74 g/mol
LogP4.33
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 70411188) has the molecular formula C15H16ClF3O3 and a molecular weight of 336.74 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID70411188
Molecular FormulaC15H16ClF3O3
Molecular Weight336.74 g/mol
Exact Mass336.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3ccc(Cl)c(C(F)(F)F)c3)(OC1)OC2
InChIInChI=1S/C15H16ClF3O3/c1-2-5-13-7-20-15(21-8-13,22-9-13)10-3-4-12(16)11(6-10)14(17,18)19/h3-4,6H,2,5,7-9H2,1H3
InChIKeyGBXRPCPJICAKSJ-UHFFFAOYSA-N
XLogP4.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride
CID 170897906
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-ethylpiperidin-4-ol
CID 11716504
1-[4-chloro-3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 19261885
(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803014
(1S,2R)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269027
[(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol
CID 46853956
1-(4-bromo-3,5-dichlorophenyl)-4-propyl-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane
CID 19904417
1-chloro-4-ethylsulfanyl-2-(trifluoromethyl)benzene
CID 91876352
(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane
CID 143641578
(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane
CID 90096987
1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
CID 134445527
(1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 68947336

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 70411188) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCC12COC(c3ccc(Cl)c(C(F)(F)F)c3)(OC1)OC2.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is GBXRPCPJICAKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3O3/c1-2-5-13-7-20-15(21-8-13,22-9-13)10-3-4-12(16)11(6-10)14(17,18)19/h3-4,6H,2,5,7-9H2,1H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 336.74 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 70411188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).