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

C27H26Cl2F3NO2 — CID 18319099

IUPAC3-[4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
SMILESCN(CCCc1ccc(OCC(=O)C(F)(F)F)cc1)C(C)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H26Cl2F3NO2/c1-26(20-7-11-22(28)12-8-20,21-9-13-23(29)14-10-21)33(2)17-3-4-19-5-15-24(16-6-19)35-18-25(34)27(30,31)32/h5-16H,3-4,17-18H2,1-2H3
InChIKeyDOYQRUGKYDDPHA-UHFFFAOYSA-N
MW524.41 g/mol
LogP7.33
Rot. Bonds10

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

3-[4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one (PubChem CID 18319099) has the molecular formula C27H26Cl2F3NO2 and a molecular weight of 524.41 g/mol. Its IUPAC name is 3-[4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
PubChem CID18319099
Molecular FormulaC27H26Cl2F3NO2
Molecular Weight524.41 g/mol
Exact Mass523.13
IUPAC Name3-[4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
SMILESCN(CCCc1ccc(OCC(=O)C(F)(F)F)cc1)C(C)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H26Cl2F3NO2/c1-26(20-7-11-22(28)12-8-20,21-9-13-23(29)14-10-21)33(2)17-3-4-19-5-15-24(16-6-19)35-18-25(34)27(30,31)32/h5-16H,3-4,17-18H2,1-2H3
InChIKeyDOYQRUGKYDDPHA-UHFFFAOYSA-N
XLogP7.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.41
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one (CID 18319099) is 3-[4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one is CN(CCCc1ccc(OCC(=O)C(F)(F)F)cc1)C(C)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one?
The InChIKey is DOYQRUGKYDDPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2F3NO2/c1-26(20-7-11-22(28)12-8-20,21-9-13-23(29)14-10-21)33(2)17-3-4-19-5-15-24(16-6-19)35-18-25(34)27(30,31)32/h5-16H,3-4,17-18H2,1-2H3.
What are the key properties of 3-[4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one?
3-[4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one has a molecular weight of 524.41 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 18319099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).