(1S)-1-(2-bromo-6-fluorophenyl)-3,3,3-trifluoropropan-1-amine

C9H8BrF4N — CID 171223217

IUPAC(1S)-1-(2-bromo-6-fluorophenyl)-3,3,3-trifluoropropan-1-amine
SMILESN[C@@H](CC(F)(F)F)c1c(F)cccc1Br
InChIInChI=1S/C9H8BrF4N/c10-5-2-1-3-6(11)8(5)7(15)4-9(12,13)14/h1-3,7H,4,15H2/t7-/m0/s1
InChIKeyAAQQVSQZBPZWJP-ZETCQYMHSA-N
MW286.07 g/mol
LogP3.54
Rot. Bonds2

About (1S)-1-(2-bromo-6-fluorophenyl)-3,3,3-trifluoropropan-1-amine

(1S)-1-(2-bromo-6-fluorophenyl)-3,3,3-trifluoropropan-1-amine (PubChem CID 171223217) has the molecular formula C9H8BrF4N and a molecular weight of 286.07 g/mol. Its IUPAC name is (1S)-1-(2-bromo-6-fluorophenyl)-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-bromo-6-fluorophenyl)-3,3,3-trifluoropropan-1-amine
PubChem CID171223217
Molecular FormulaC9H8BrF4N
Molecular Weight286.07 g/mol
Exact Mass284.98
IUPAC Name(1S)-1-(2-bromo-6-fluorophenyl)-3,3,3-trifluoropropan-1-amine
SMILESN[C@@H](CC(F)(F)F)c1c(F)cccc1Br
InChIInChI=1S/C9H8BrF4N/c10-5-2-1-3-6(11)8(5)7(15)4-9(12,13)14/h1-3,7H,4,15H2/t7-/m0/s1
InChIKeyAAQQVSQZBPZWJP-ZETCQYMHSA-N
XLogP3.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.07
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bromo-6-fluorophenyl)-2-(2,6-dichlorophenyl)ethanamine
CID 114886632
1-(2-bromo-6-fluorophenyl)-2,2,2-trifluoroethanamine
CID 77127823
(1S)-1-(2-bromo-6-fluorophenyl)butane-1,4-diamine
CID 171223208
(3S)-3-amino-3-(2-bromo-6-fluorophenyl)propan-1-ol;hydrochloride
CID 171223240
(1R)-1-(2-bromo-6-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312299
(2-bromo-6-fluorophenyl)-(2,6-difluorophenyl)methanamine
CID 114886783
(1S)-1-(2-bromo-6-fluorophenyl)-2-cyclopropylethanamine
CID 131145671
(1R)-1-(2-bromophenyl)-3,3,3-trifluoropropan-1-amine
CID 97290639
1-(2-bromo-6-fluorophenyl)-2-(2,6-dimethylphenyl)ethanamine
CID 114886689
(1R)-1-(2-bromo-6-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 130901944
1-(2-bromo-6-fluorophenyl)-2-(3-fluorophenyl)ethanamine
CID 114559896
(1R)-1-(2,6-dichlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171197929

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-6-fluorophenyl)-3,3,3-trifluoropropan-1-amine?
The IUPAC name of (1S)-1-(2-bromo-6-fluorophenyl)-3,3,3-trifluoropropan-1-amine (CID 171223217) is (1S)-1-(2-bromo-6-fluorophenyl)-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for (1S)-1-(2-bromo-6-fluorophenyl)-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for (1S)-1-(2-bromo-6-fluorophenyl)-3,3,3-trifluoropropan-1-amine is N[C@@H](CC(F)(F)F)c1c(F)cccc1Br.
What is the InChIKey of (1S)-1-(2-bromo-6-fluorophenyl)-3,3,3-trifluoropropan-1-amine?
The InChIKey is AAQQVSQZBPZWJP-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H8BrF4N/c10-5-2-1-3-6(11)8(5)7(15)4-9(12,13)14/h1-3,7H,4,15H2/t7-/m0/s1.
What are the key properties of (1S)-1-(2-bromo-6-fluorophenyl)-3,3,3-trifluoropropan-1-amine?
(1S)-1-(2-bromo-6-fluorophenyl)-3,3,3-trifluoropropan-1-amine has a molecular weight of 286.07 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromo-6-fluorophenyl)-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 171223217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).