2-[[3-(4-bromo-2-chlorophenyl)-3-(methylamino)propyl]-(2,2-difluoroethyl)amino]ethanol

C14H20BrClF2N2O — CID 107486514

IUPAC2-[[3-(4-bromo-2-chlorophenyl)-3-(methylamino)propyl]-(2,2-difluoroethyl)amino]ethanol
SMILESCNC(CCN(CCO)CC(F)F)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H20BrClF2N2O/c1-19-13(11-3-2-10(15)8-12(11)16)4-5-20(6-7-21)9-14(17)18/h2-3,8,13-14,19,21H,4-7,9H2,1H3
InChIKeySOKCPNHZPLJBFN-UHFFFAOYSA-N
MW385.68 g/mol
LogP3.31
Rot. Bonds9

About 2-[[3-(4-bromo-2-chlorophenyl)-3-(methylamino)propyl]-(2,2-difluoroethyl)amino]ethanol

2-[[3-(4-bromo-2-chlorophenyl)-3-(methylamino)propyl]-(2,2-difluoroethyl)amino]ethanol (PubChem CID 107486514) has the molecular formula C14H20BrClF2N2O and a molecular weight of 385.68 g/mol. Its IUPAC name is 2-[[3-(4-bromo-2-chlorophenyl)-3-(methylamino)propyl]-(2,2-difluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[3-(4-bromo-2-chlorophenyl)-3-(methylamino)propyl]-(2,2-difluoroethyl)amino]ethanol
PubChem CID107486514
Molecular FormulaC14H20BrClF2N2O
Molecular Weight385.68 g/mol
Exact Mass384.04
IUPAC Name2-[[3-(4-bromo-2-chlorophenyl)-3-(methylamino)propyl]-(2,2-difluoroethyl)amino]ethanol
SMILESCNC(CCN(CCO)CC(F)F)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H20BrClF2N2O/c1-19-13(11-3-2-10(15)8-12(11)16)4-5-20(6-7-21)9-14(17)18/h2-3,8,13-14,19,21H,4-7,9H2,1H3
InChIKeySOKCPNHZPLJBFN-UHFFFAOYSA-N
XLogP3.31
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.68
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromo-2-chlorophenyl)-3-(methylamino)propyl]-(2,2-difluoroethyl)amino]ethanol?
The IUPAC name of 2-[[3-(4-bromo-2-chlorophenyl)-3-(methylamino)propyl]-(2,2-difluoroethyl)amino]ethanol (CID 107486514) is 2-[[3-(4-bromo-2-chlorophenyl)-3-(methylamino)propyl]-(2,2-difluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[[3-(4-bromo-2-chlorophenyl)-3-(methylamino)propyl]-(2,2-difluoroethyl)amino]ethanol?
The canonical SMILES for 2-[[3-(4-bromo-2-chlorophenyl)-3-(methylamino)propyl]-(2,2-difluoroethyl)amino]ethanol is CNC(CCN(CCO)CC(F)F)c1ccc(Br)cc1Cl.
What is the InChIKey of 2-[[3-(4-bromo-2-chlorophenyl)-3-(methylamino)propyl]-(2,2-difluoroethyl)amino]ethanol?
The InChIKey is SOKCPNHZPLJBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClF2N2O/c1-19-13(11-3-2-10(15)8-12(11)16)4-5-20(6-7-21)9-14(17)18/h2-3,8,13-14,19,21H,4-7,9H2,1H3.
What are the key properties of 2-[[3-(4-bromo-2-chlorophenyl)-3-(methylamino)propyl]-(2,2-difluoroethyl)amino]ethanol?
2-[[3-(4-bromo-2-chlorophenyl)-3-(methylamino)propyl]-(2,2-difluoroethyl)amino]ethanol has a molecular weight of 385.68 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromo-2-chlorophenyl)-3-(methylamino)propyl]-(2,2-difluoroethyl)amino]ethanol is sourced from PubChem (CID 107486514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).