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

C15H21BrF3NO — CID 82783652

IUPACN-[2-(4-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine
SMILESCC(C)NCC(OCCCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrF3NO/c1-11(2)20-10-14(12-4-6-13(16)7-5-12)21-9-3-8-15(17,18)19/h4-7,11,14,20H,3,8-10H2,1-2H3
InChIKeyYJWSBLDXVYEQBZ-UHFFFAOYSA-N
MW368.24 g/mol
LogP4.85
Rot. Bonds8

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

N-[2-(4-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine (PubChem CID 82783652) has the molecular formula C15H21BrF3NO and a molecular weight of 368.24 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine
PubChem CID82783652
Molecular FormulaC15H21BrF3NO
Molecular Weight368.24 g/mol
Exact Mass367.08
IUPAC NameN-[2-(4-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine
SMILESCC(C)NCC(OCCCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrF3NO/c1-11(2)20-10-14(12-4-6-13(16)7-5-12)21-9-3-8-15(17,18)19/h4-7,11,14,20H,3,8-10H2,1-2H3
InChIKeyYJWSBLDXVYEQBZ-UHFFFAOYSA-N
XLogP4.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine?
The IUPAC name of N-[2-(4-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine (CID 82783652) is N-[2-(4-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine.
What is the SMILES notation for N-[2-(4-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine?
The canonical SMILES for N-[2-(4-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine is CC(C)NCC(OCCCC(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine?
The InChIKey is YJWSBLDXVYEQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF3NO/c1-11(2)20-10-14(12-4-6-13(16)7-5-12)21-9-3-8-15(17,18)19/h4-7,11,14,20H,3,8-10H2,1-2H3.
What are the key properties of N-[2-(4-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine?
N-[2-(4-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine has a molecular weight of 368.24 g/mol, XLogP of 4.85, 8 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-(4,4,4-trifluorobutoxy)ethyl]propan-2-amine is sourced from PubChem (CID 82783652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).