4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one

C30H32Cl2F3NO3 — CID 10121030

IUPAC4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one
SMILESCC(C)OC(Cc1ccc(OCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C30H32Cl2F3NO3/c1-20(2)39-28(29(37)30(33,34)35)18-21-4-14-26(15-5-21)38-17-16-36(3)19-27(22-6-10-24(31)11-7-22)23-8-12-25(32)13-9-23/h4-15,20,27-28H,16-19H2,1-3H3
InChIKeyRQWHWGQHJSLLJY-UHFFFAOYSA-N
MW582.49 g/mol
LogP7.60
Rot. Bonds13

About 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one

4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one (PubChem CID 10121030) has the molecular formula C30H32Cl2F3NO3 and a molecular weight of 582.49 g/mol. Its IUPAC name is 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one.

Molecular Properties

Compound Name4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one
PubChem CID10121030
Molecular FormulaC30H32Cl2F3NO3
Molecular Weight582.49 g/mol
Exact Mass581.17
IUPAC Name4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one
SMILESCC(C)OC(Cc1ccc(OCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C30H32Cl2F3NO3/c1-20(2)39-28(29(37)30(33,34)35)18-21-4-14-26(15-5-21)38-17-16-36(3)19-27(22-6-10-24(31)11-7-22)23-8-12-25(32)13-9-23/h4-15,20,27-28H,16-19H2,1-3H3
InChIKeyRQWHWGQHJSLLJY-UHFFFAOYSA-N
XLogP7.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.49
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one?
The IUPAC name of 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one (CID 10121030) is 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one.
What is the SMILES notation for 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one?
The canonical SMILES for 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one is CC(C)OC(Cc1ccc(OCCN(C)CC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(=O)C(F)(F)F.
What is the InChIKey of 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one?
The InChIKey is RQWHWGQHJSLLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2F3NO3/c1-20(2)39-28(29(37)30(33,34)35)18-21-4-14-26(15-5-21)38-17-16-36(3)19-27(22-6-10-24(31)11-7-22)23-8-12-25(32)13-9-23/h4-15,20,27-28H,16-19H2,1-3H3.
What are the key properties of 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one?
4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one has a molecular weight of 582.49 g/mol, XLogP of 7.60, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2,2-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluoro-3-propan-2-yloxybutan-2-one is sourced from PubChem (CID 10121030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).