N-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine

C13H18BrF2NO — CID 82005526

IUPACN-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine
SMILESCC(C)NCC(OCC(F)F)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrF2NO/c1-9(2)17-7-12(18-8-13(15)16)10-3-5-11(14)6-4-10/h3-6,9,12-13,17H,7-8H2,1-2H3
InChIKeyNOAPJXJBDTWNAQ-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.77
Rot. Bonds7

About N-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine

N-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine (PubChem CID 82005526) has the molecular formula C13H18BrF2NO and a molecular weight of 322.19 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine
PubChem CID82005526
Molecular FormulaC13H18BrF2NO
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC NameN-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine
SMILESCC(C)NCC(OCC(F)F)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrF2NO/c1-9(2)17-7-12(18-8-13(15)16)10-3-5-11(14)6-4-10/h3-6,9,12-13,17H,7-8H2,1-2H3
InChIKeyNOAPJXJBDTWNAQ-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine?
The IUPAC name of N-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine (CID 82005526) is N-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine.
What is the SMILES notation for N-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine?
The canonical SMILES for N-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine is CC(C)NCC(OCC(F)F)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine?
The InChIKey is NOAPJXJBDTWNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NO/c1-9(2)17-7-12(18-8-13(15)16)10-3-5-11(14)6-4-10/h3-6,9,12-13,17H,7-8H2,1-2H3.
What are the key properties of N-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine?
N-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine has a molecular weight of 322.19 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-2-(2,2-difluoroethoxy)ethyl]propan-2-amine is sourced from PubChem (CID 82005526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).