3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one

C27H26Cl2F3NO2 — CID 22949900

IUPAC3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
SMILESCN(CCCc1ccc(OCC(=O)C(F)(F)F)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H26Cl2F3NO2/c1-33(16-2-3-19-4-14-24(15-5-19)35-18-26(34)27(30,31)32)17-25(20-6-10-22(28)11-7-20)21-8-12-23(29)13-9-21/h4-15,25H,2-3,16-18H2,1H3
InChIKeyVQRPIZZWZNJSCH-UHFFFAOYSA-N
MW524.41 g/mol
LogP7.20
Rot. Bonds11

About 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one

3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one (PubChem CID 22949900) has the molecular formula C27H26Cl2F3NO2 and a molecular weight of 524.41 g/mol. Its IUPAC name is 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
PubChem CID22949900
Molecular FormulaC27H26Cl2F3NO2
Molecular Weight524.41 g/mol
Exact Mass523.13
IUPAC Name3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
SMILESCN(CCCc1ccc(OCC(=O)C(F)(F)F)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H26Cl2F3NO2/c1-33(16-2-3-19-4-14-24(15-5-19)35-18-26(34)27(30,31)32)17-25(20-6-10-22(28)11-7-20)21-8-12-23(29)13-9-21/h4-15,25H,2-3,16-18H2,1H3
InChIKeyVQRPIZZWZNJSCH-UHFFFAOYSA-N
XLogP7.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.41
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid
CID 10121593
3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid
CID 91568815
methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate
CID 20820635
3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid
CID 10210975
4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 22949915
3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol
CID 90909531
3-[3-(4-chlorophenyl)propyl-methylamino]propanoic acid
CID 19776431
tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-oxopentyl]benzoate
CID 159863871
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-4-methoxy-4-oxobutyl]benzoate;tert-butyl 3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-5,5,5-trifluoro-4-methoxy-4-trimethylsilyloxypentyl]benzoate
CID 157141901
4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one;2,2-bis(4-chlorophenyl)-N-[2-[4-[[3-methoxy-3-(trifluoromethyl)oxiran-2-yl]methyl]phenoxy]ethyl]-N-methylethanamine
CID 159983714
(1S)-2-[methyl-[3-(4-phenylmethoxyphenyl)propyl]amino]-1-phenylethanol
CID 70593836

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one (CID 22949900) is 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one is CN(CCCc1ccc(OCC(=O)C(F)(F)F)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one?
The InChIKey is VQRPIZZWZNJSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2F3NO2/c1-33(16-2-3-19-4-14-24(15-5-19)35-18-26(34)27(30,31)32)17-25(20-6-10-22(28)11-7-20)21-8-12-23(29)13-9-21/h4-15,25H,2-3,16-18H2,1H3.
What are the key properties of 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one?
3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one has a molecular weight of 524.41 g/mol, XLogP of 7.20, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 22949900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).