4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene

C13H17F3O — CID 170761957

IUPAC4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene
SMILESCc1ccc(COCC(F)(F)F)c(C(C)C)c1
InChIInChI=1S/C13H17F3O/c1-9(2)12-6-10(3)4-5-11(12)7-17-8-13(14,15)16/h4-6,9H,7-8H2,1-3H3
InChIKeyPWGCXGVHKAUFNP-UHFFFAOYSA-N
MW246.27 g/mol
LogP4.20
Rot. Bonds4

About 4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene

4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene (PubChem CID 170761957) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene.

Molecular Properties

Compound Name4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene
PubChem CID170761957
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene
SMILESCc1ccc(COCC(F)(F)F)c(C(C)C)c1
InChIInChI=1S/C13H17F3O/c1-9(2)12-6-10(3)4-5-11(12)7-17-8-13(14,15)16/h4-6,9H,7-8H2,1-3H3
InChIKeyPWGCXGVHKAUFNP-UHFFFAOYSA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-4-methyl-2-propan-2-ylbenzene
CID 59400391
1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147960
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene
CID 103210607
4-methyl-2-propan-2-yl-1-[(4-propan-2-ylphenyl)methyl]benzene
CID 141236987
3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol
CID 166533091
(4-fluoro-2-propan-2-ylphenyl)methanol;(4-methyl-2-propan-2-ylphenyl)methanol
CID 167533116
(1S)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
CID 78947557
(1R)-1-[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 63639457
1-(2,2-difluoropropoxymethyl)-2-methoxy-4-propan-2-ylbenzene
CID 118188287
N-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine
CID 106704675
2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene
CID 139813203
1-(2-methoxy-5-methylphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82712609

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene?
The IUPAC name of 4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene (CID 170761957) is 4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene.
What is the SMILES notation for 4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene?
The canonical SMILES for 4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene is Cc1ccc(COCC(F)(F)F)c(C(C)C)c1.
What is the InChIKey of 4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene?
The InChIKey is PWGCXGVHKAUFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O/c1-9(2)12-6-10(3)4-5-11(12)7-17-8-13(14,15)16/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene?
4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene has a molecular weight of 246.27 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene is sourced from PubChem (CID 170761957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).