2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene

C13H18ClFO — CID 121387225

IUPAC2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(OCC(C)(C)F)c(Cl)c1
InChIInChI=1S/C13H18ClFO/c1-9(2)10-5-6-12(11(14)7-10)16-8-13(3,4)15/h5-7,9H,8H2,1-4H3
InChIKeyZPYQJHDRBMKGAY-UHFFFAOYSA-N
MW244.74 g/mol
LogP4.59
Rot. Bonds4

About 2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene

2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene (PubChem CID 121387225) has the molecular formula C13H18ClFO and a molecular weight of 244.74 g/mol. Its IUPAC name is 2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene
PubChem CID121387225
Molecular FormulaC13H18ClFO
Molecular Weight244.74 g/mol
Exact Mass244.10
IUPAC Name2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(OCC(C)(C)F)c(Cl)c1
InChIInChI=1S/C13H18ClFO/c1-9(2)10-5-6-12(11(14)7-10)16-8-13(3,4)15/h5-7,9H,8H2,1-4H3
InChIKeyZPYQJHDRBMKGAY-UHFFFAOYSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-4-propan-2-yl-1-(1,1,1-trifluorobutan-2-yloxy)benzene
CID 171848688
N-[1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 67510510
N-[(1R)-1-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 67510508
2-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyrimidine
CID 170747061
(1R)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanol
CID 104893422
(1R)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893345
(1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893346
1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol
CID 104930483
ethane;1-(2-fluoro-4-propan-2-ylphenoxy)-2-methylpropan-2-ol
CID 142399478
2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene
CID 59987619
1-methyl-4-propan-2-yl-2-(2,2,2-trifluoroethoxy)benzene
CID 81005193
5-chloro-2-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine
CID 170746947

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene?
The IUPAC name of 2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene (CID 121387225) is 2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene.
What is the SMILES notation for 2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene?
The canonical SMILES for 2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene is CC(C)c1ccc(OCC(C)(C)F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene?
The InChIKey is ZPYQJHDRBMKGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO/c1-9(2)10-5-6-12(11(14)7-10)16-8-13(3,4)15/h5-7,9H,8H2,1-4H3.
What are the key properties of 2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene?
2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene has a molecular weight of 244.74 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene is sourced from PubChem (CID 121387225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).