1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine

C12H14BrF4N — CID 66423655

IUPAC1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
SMILESCCNC(CCC(F)(F)F)c1cc(F)cc(Br)c1
InChIInChI=1S/C12H14BrF4N/c1-2-18-11(3-4-12(15,16)17)8-5-9(13)7-10(14)6-8/h5-7,11,18H,2-4H2,1H3
InChIKeyCVLIYSUJRQVDCO-UHFFFAOYSA-N
MW328.15 g/mol
LogP4.58
Rot. Bonds5

About 1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine

1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine (PubChem CID 66423655) has the molecular formula C12H14BrF4N and a molecular weight of 328.15 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
PubChem CID66423655
Molecular FormulaC12H14BrF4N
Molecular Weight328.15 g/mol
Exact Mass327.02
IUPAC Name1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
SMILESCCNC(CCC(F)(F)F)c1cc(F)cc(Br)c1
InChIInChI=1S/C12H14BrF4N/c1-2-18-11(3-4-12(15,16)17)8-5-9(13)7-10(14)6-8/h5-7,11,18H,2-4H2,1H3
InChIKeyCVLIYSUJRQVDCO-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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

1-(3,5-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 115516524
1-(3-bromo-5-fluorophenyl)-N-ethylnonan-1-amine
CID 66424848
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-phenylpropan-1-amine
CID 66425447
1-(3-bromo-5-fluorophenyl)-N-ethylpent-3-yn-1-amine
CID 66425049
1-(3-bromo-5-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 66423671
1-(3-bromo-5-fluorophenyl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 63526719
1-(3-bromo-5-fluorophenyl)-N-ethyl-2-(4-iodophenyl)ethanamine
CID 66426048
1-(4-bromophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 113326940
1-(3-bromo-5-fluorophenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 66424651
N-ethyl-1-(3-fluoro-5-methylphenyl)butan-1-amine
CID 79705267
3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 113292116
2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-fluorophenyl)ethanamine
CID 79702815

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine (CID 66423655) is 1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine is CCNC(CCC(F)(F)F)c1cc(F)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is CVLIYSUJRQVDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF4N/c1-2-18-11(3-4-12(15,16)17)8-5-9(13)7-10(14)6-8/h5-7,11,18H,2-4H2,1H3.
What are the key properties of 1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 328.15 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 66423655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).