1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

C11H12BrF4NO — CID 103147983

IUPAC1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESNC(CCOCC(F)(F)F)c1cc(Br)ccc1F
InChIInChI=1S/C11H12BrF4NO/c12-7-1-2-9(13)8(5-7)10(17)3-4-18-6-11(14,15)16/h1-2,5,10H,3-4,6,17H2
InChIKeySVFXFJHSGPNNAK-UHFFFAOYSA-N
MW330.12 g/mol
LogP3.56
Rot. Bonds5

About 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103147983) has the molecular formula C11H12BrF4NO and a molecular weight of 330.12 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103147983
Molecular FormulaC11H12BrF4NO
Molecular Weight330.12 g/mol
Exact Mass329.00
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESNC(CCOCC(F)(F)F)c1cc(Br)ccc1F
InChIInChI=1S/C11H12BrF4NO/c12-7-1-2-9(13)8(5-7)10(17)3-4-18-6-11(14,15)16/h1-2,5,10H,3-4,6,17H2
InChIKeySVFXFJHSGPNNAK-UHFFFAOYSA-N
XLogP3.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.12
LogP ≤ 53.56
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

1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207612
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride
CID 171220171
(1S)-1-(5-bromo-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171200599
1-(5-bromo-2-fluorophenyl)octan-1-amine
CID 114894454
1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine
CID 116933922
1-(5-bromo-2-fluorophenyl)pent-4-en-1-amine
CID 114894567
1-(4-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 114906017
1-(2,3-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 107513932
1-(5-bromo-2-fluorophenyl)-3-phenylpropan-1-amine
CID 79742290
1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103214921
1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine
CID 116933616
1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147960

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103147983) is 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is NC(CCOCC(F)(F)F)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is SVFXFJHSGPNNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF4NO/c12-7-1-2-9(13)8(5-7)10(17)3-4-18-6-11(14,15)16/h1-2,5,10H,3-4,6,17H2.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 330.12 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103147983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).