4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane

C63H77F6NO7S — CID 90866728

IUPAC4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane
SMILESCC.CC.CCCCN(CCOc1ccc(CCC(=O)C(F)(F)F)cc1)CC(c1ccc(C)cc1)c1ccc(C)cc1.O=C(CCc1ccc(OCCS(=O)(=O)CCOC(c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C32H38F3NO2.C27H27F3O5S.2C2H6/c1-4-5-20-36(21-22-38-29-17-10-26(11-18-29)12-19-31(37)32(33,34)35)23-30(27-13-6-24(2)7-14-27)28-15-8-25(3)9-16-28;28-27(29,30)25(31)16-13-21-11-14-24(15-12-21)34-17-19-36(32,33)20-18-35-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23;2*1-2/h6-11,13-18,30H,4-5,12,19-23H2,1-3H3;1-12,14-15,26H,13,16-20H2;2*1-2H3
InChIKeyXIJDKWLDBOTIPN-UHFFFAOYSA-N
MW1106.36 g/mol
LogP15.08
Rot. Bonds27

About 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane

4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane (PubChem CID 90866728) has the molecular formula C63H77F6NO7S and a molecular weight of 1106.36 g/mol. Its IUPAC name is 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane.

Molecular Properties

Compound Name4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane
PubChem CID90866728
Molecular FormulaC63H77F6NO7S
Molecular Weight1106.36 g/mol
Exact Mass1105.53
IUPAC Name4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane
SMILESCC.CC.CCCCN(CCOc1ccc(CCC(=O)C(F)(F)F)cc1)CC(c1ccc(C)cc1)c1ccc(C)cc1.O=C(CCc1ccc(OCCS(=O)(=O)CCOC(c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C32H38F3NO2.C27H27F3O5S.2C2H6/c1-4-5-20-36(21-22-38-29-17-10-26(11-18-29)12-19-31(37)32(33,34)35)23-30(27-13-6-24(2)7-14-27)28-15-8-25(3)9-16-28;28-27(29,30)25(31)16-13-21-11-14-24(15-12-21)34-17-19-36(32,33)20-18-35-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23;2*1-2/h6-11,13-18,30H,4-5,12,19-23H2,1-3H3;1-12,14-15,26H,13,16-20H2;2*1-2H3
InChIKeyXIJDKWLDBOTIPN-UHFFFAOYSA-N
XLogP15.08
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.36
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane with MolForge

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Related Compounds

4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 22949915
4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 18319054
4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid
CID 18319046
3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid
CID 82329434
1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one
CID 22949849
4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one
CID 18319108
4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one
CID 59202399
1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one
CID 58149715
3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180535
4-[4-[2-[4,4-bis(4-chlorophenyl)butyl-methylidene-oxo-λ6-sulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[4,4-bis(4-chlorophenyl)butylsulfanyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 158102388
N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
CID 14751828
3-(4-methylphenyl)-N-(3-phenoxypropyl)propanamide
CID 10803968

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane?
The IUPAC name of 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane (CID 90866728) is 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane.
What is the SMILES notation for 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane?
The canonical SMILES for 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane is CC.CC.CCCCN(CCOc1ccc(CCC(=O)C(F)(F)F)cc1)CC(c1ccc(C)cc1)c1ccc(C)cc1.O=C(CCc1ccc(OCCS(=O)(=O)CCOC(c2ccccc2)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane?
The InChIKey is XIJDKWLDBOTIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3NO2.C27H27F3O5S.2C2H6/c1-4-5-20-36(21-22-38-29-17-10-26(11-18-29)12-19-31(37)32(33,34)35)23-30(27-13-6-24(2)7-14-27)28-15-8-25(3)9-16-28;28-27(29,30)25(31)16-13-21-11-14-24(15-12-21)34-17-19-36(32,33)20-18-35-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23;2*1-2/h6-11,13-18,30H,4-5,12,19-23H2,1-3H3;1-12,14-15,26H,13,16-20H2;2*1-2H3.
What are the key properties of 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane?
4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane has a molecular weight of 1106.36 g/mol, XLogP of 15.08, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane is sourced from PubChem (CID 90866728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).