1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene

C13H17ClF2O — CID 118371660

IUPAC1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene
SMILESCC(C)[C@H](C)c1ccc(Cl)c(OC(C)(F)F)c1
InChIInChI=1S/C13H17ClF2O/c1-8(2)9(3)10-5-6-11(14)12(7-10)17-13(4,15)16/h5-9H,1-4H3/t9-/m0/s1
InChIKeyJTKWONXUBNNAKM-VIFPVBQESA-N
MW262.73 g/mol
LogP5.09
Rot. Bonds4

About 1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene

1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene (PubChem CID 118371660) has the molecular formula C13H17ClF2O and a molecular weight of 262.73 g/mol. Its IUPAC name is 1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene
PubChem CID118371660
Molecular FormulaC13H17ClF2O
Molecular Weight262.73 g/mol
Exact Mass262.09
IUPAC Name1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene
SMILESCC(C)[C@H](C)c1ccc(Cl)c(OC(C)(F)F)c1
InChIInChI=1S/C13H17ClF2O/c1-8(2)9(3)10-5-6-11(14)12(7-10)17-13(4,15)16/h5-9H,1-4H3/t9-/m0/s1
InChIKeyJTKWONXUBNNAKM-VIFPVBQESA-N
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.73
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-4-(difluoromethyl)-2-methoxybenzene
CID 84664383
1,2-dimethoxy-4-(3-methylbutan-2-yl)benzene
CID 23378350
1-chloro-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)benzene
CID 166607807
N-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine
CID 81016189
1-(3-chloro-4-propan-2-yloxyphenyl)-2,2,2-trifluoroethanol
CID 83953043
2-chloro-1-(2-fluoro-2-methylpropoxy)-4-propan-2-ylbenzene
CID 121387225
1-fluoro-4-[(2R)-3-methylbutan-2-yl]-2-(trifluoromethyl)benzene
CID 71056767
(3R)-2-(4-chloro-3-methoxyphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455491
(1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171270141
1-(4-chloro-3-methoxyphenyl)-2-phenylpropan-1-ol
CID 79697411
1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-ol
CID 79699849
1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine
CID 105007097

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene?
The IUPAC name of 1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene (CID 118371660) is 1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene.
What is the SMILES notation for 1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene?
The canonical SMILES for 1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene is CC(C)[C@H](C)c1ccc(Cl)c(OC(C)(F)F)c1.
What is the InChIKey of 1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene?
The InChIKey is JTKWONXUBNNAKM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17ClF2O/c1-8(2)9(3)10-5-6-11(14)12(7-10)17-13(4,15)16/h5-9H,1-4H3/t9-/m0/s1.
What are the key properties of 1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene?
1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene has a molecular weight of 262.73 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(1,1-difluoroethoxy)-4-[(2S)-3-methylbutan-2-yl]benzene is sourced from PubChem (CID 118371660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).