N-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine

C12H14BrF4N — CID 104860307

IUPACN-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NC(C)c1ccc(F)cc1Br
InChIInChI=1S/C12H14BrF4N/c1-7(6-12(15,16)17)18-8(2)10-4-3-9(14)5-11(10)13/h3-5,7-8,18H,6H2,1-2H3
InChIKeyDBIJEQADGOWVEZ-UHFFFAOYSA-N
MW328.15 g/mol
LogP4.58
Rot. Bonds4

About N-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine

N-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 104860307) has the molecular formula C12H14BrF4N and a molecular weight of 328.15 g/mol. Its IUPAC name is N-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine
PubChem CID104860307
Molecular FormulaC12H14BrF4N
Molecular Weight328.15 g/mol
Exact Mass327.02
IUPAC NameN-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NC(C)c1ccc(F)cc1Br
InChIInChI=1S/C12H14BrF4N/c1-7(6-12(15,16)17)18-8(2)10-4-3-9(14)5-11(10)13/h3-5,7-8,18H,6H2,1-2H3
InChIKeyDBIJEQADGOWVEZ-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(2,4-difluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine
CID 103775814
(2R)-2-[1-(2-bromo-4-fluorophenyl)ethylamino]propan-1-ol
CID 103778517
3-[1-(2-bromo-4-fluorophenyl)ethylamino]butan-1-ol
CID 115722179
N-[1-(2-bromo-4-fluorophenyl)ethyl]-1-methoxypropan-2-amine
CID 115704341
3-[1-(2-bromo-4-fluorophenyl)ethylamino]-2-methylbutan-1-ol
CID 113261992
N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 103904216
2-N-[1-(2-bromo-4-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 103778387
5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol
CID 113463320
N-[1-(2-bromo-4-fluorophenyl)ethyl]-1-pyridin-4-ylethanamine
CID 103775505
2-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-tert-butylacetamide
CID 103776829
4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol
CID 103787544
4,4,4-trifluoro-N-[1-(5-fluoro-2-pyridinyl)ethyl]butan-2-amine
CID 104860347

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine (CID 104860307) is N-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine is CC(CC(F)(F)F)NC(C)c1ccc(F)cc1Br.
What is the InChIKey of N-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is DBIJEQADGOWVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF4N/c1-7(6-12(15,16)17)18-8(2)10-4-3-9(14)5-11(10)13/h3-5,7-8,18H,6H2,1-2H3.
What are the key properties of N-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine?
N-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 328.15 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-4-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 104860307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).