3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol

C11H12BrF4NO — CID 103778624

IUPAC3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol
SMILESCC(NCC(O)C(F)(F)F)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrF4NO/c1-6(17-5-10(18)11(14,15)16)7-2-3-9(13)8(12)4-7/h2-4,6,10,17-18H,5H2,1H3
InChIKeyDWHAQONURKOPJE-UHFFFAOYSA-N
MW330.12 g/mol
LogP3.16
Rot. Bonds4

About 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol

3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 103778624) has the molecular formula C11H12BrF4NO and a molecular weight of 330.12 g/mol. Its IUPAC name is 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID103778624
Molecular FormulaC11H12BrF4NO
Molecular Weight330.12 g/mol
Exact Mass329.00
IUPAC Name3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol
SMILESCC(NCC(O)C(F)(F)F)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrF4NO/c1-6(17-5-10(18)11(14,15)16)7-2-3-9(13)8(12)4-7/h2-4,6,10,17-18H,5H2,1H3
InChIKeyDWHAQONURKOPJE-UHFFFAOYSA-N
XLogP3.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.12
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

3-[1-(4-chlorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol
CID 63902301
3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81381755
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81372262
1,1,1-trifluoro-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78954039
1-[[1-(3-bromo-4-fluorophenyl)ethylamino]methyl]cyclopentan-1-ol
CID 65105321
1,1,1-trifluoro-3-(1-pyridin-4-ylethylamino)propan-2-ol
CID 63901888
1,1,1-trifluoro-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol
CID 81410735
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 43754836
(2S)-2-[1-(3-bromo-4-fluorophenyl)ethylamino]propan-1-ol
CID 103788936
2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol
CID 65315700
1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine
CID 103902896
1,1,1-trifluoro-3-[1-(2-fluoro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 103778620

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol (CID 103778624) is 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol is CC(NCC(O)C(F)(F)F)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is DWHAQONURKOPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF4NO/c1-6(17-5-10(18)11(14,15)16)7-2-3-9(13)8(12)4-7/h2-4,6,10,17-18H,5H2,1H3.
What are the key properties of 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol?
3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 330.12 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 103778624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).