4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene

C19H17ClF6O — CID 22080363

IUPAC4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene
SMILESCCCCc1ccc(-c2ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C19H17ClF6O/c1-2-3-4-12-5-7-13(8-6-12)14-9-10-16(15(20)11-14)27-19(25,26)17(21)18(22,23)24/h5-11,17H,2-4H2,1H3
InChIKeyBLEVKYWREPAPQM-UHFFFAOYSA-N
MW410.79 g/mol
LogP7.22
Rot. Bonds7

About 4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene

4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene (PubChem CID 22080363) has the molecular formula C19H17ClF6O and a molecular weight of 410.79 g/mol. Its IUPAC name is 4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene.

Molecular Properties

Compound Name4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene
PubChem CID22080363
Molecular FormulaC19H17ClF6O
Molecular Weight410.79 g/mol
Exact Mass410.09
IUPAC Name4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene
SMILESCCCCc1ccc(-c2ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C19H17ClF6O/c1-2-3-4-12-5-7-13(8-6-12)14-9-10-16(15(20)11-14)27-19(25,26)17(21)18(22,23)24/h5-11,17H,2-4H2,1H3
InChIKeyBLEVKYWREPAPQM-UHFFFAOYSA-N
XLogP7.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.79
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 22080455
2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
CID 91106726
2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436396
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 22080335
4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene
CID 44627771
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene
CID 22080212
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-propylphenyl)phenyl]ethenyl]benzene
CID 54297932
2-chloro-1-heptyl-4-(4-pentylphenyl)benzene
CID 67842492
4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene
CID 22080372
1-butyl-4-(4-chlorophenyl)benzene
CID 71329795
5-[[4-(4-butylphenyl)-2-chloro-6-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
CID 59583236
2-chloro-4-[4-(2-cyclohexylethyl)phenyl]-1-hexoxybenzene
CID 173349932

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene?
The IUPAC name of 4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene (CID 22080363) is 4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene.
What is the SMILES notation for 4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene?
The canonical SMILES for 4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene is CCCCc1ccc(-c2ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene?
The InChIKey is BLEVKYWREPAPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF6O/c1-2-3-4-12-5-7-13(8-6-12)14-9-10-16(15(20)11-14)27-19(25,26)17(21)18(22,23)24/h5-11,17H,2-4H2,1H3.
What are the key properties of 4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene?
4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene has a molecular weight of 410.79 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenyl)-2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene is sourced from PubChem (CID 22080363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).