N-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine

C12H15BrF3NO — CID 113348392

IUPACN-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCCOc1ccc(Br)cc1
InChIInChI=1S/C12H15BrF3NO/c1-9(8-12(14,15)16)17-6-7-18-11-4-2-10(13)3-5-11/h2-5,9,17H,6-8H2,1H3
InChIKeyVMTUVLWUFWFFNQ-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.76
Rot. Bonds6

About N-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine

N-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 113348392) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine
PubChem CID113348392
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCCOc1ccc(Br)cc1
InChIInChI=1S/C12H15BrF3NO/c1-9(8-12(14,15)16)17-6-7-18-11-4-2-10(13)3-5-11/h2-5,9,17H,6-8H2,1H3
InChIKeyVMTUVLWUFWFFNQ-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.76
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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Related Compounds

N-[2-(4-bromophenoxy)ethyl]-1-methoxypropan-2-amine
CID 60688516
N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine
CID 113236178
N-[2-(4-bromophenoxy)ethyl]heptan-2-amine
CID 60687991
1-bromo-4-(3,3,3-trifluoropropoxy)benzene
CID 22913802
N-[2-(6-bromonaphthalen-2-yl)oxyethyl]butan-2-amine
CID 55195327
N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 29080754
N-[3-(4-bromophenoxy)propyl]-2-methylpropan-1-amine
CID 62455102
N-[2-(4-bromophenoxy)ethyl]-1-(2-methylphenyl)ethanamine
CID 63490336
(1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine
CID 81408946
(1R)-N-[2-(4-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81379643
(1R)-N-[2-(4-bromophenoxy)ethyl]-1-(2-methoxyphenyl)ethanamine
CID 81390396
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472375

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine (CID 113348392) is N-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine is CC(CC(F)(F)F)NCCOc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is VMTUVLWUFWFFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-9(8-12(14,15)16)17-6-7-18-11-4-2-10(13)3-5-11/h2-5,9,17H,6-8H2,1H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine?
N-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 326.16 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 113348392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).