1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethanamine

C9H9BrF3N — CID 77128631

IUPAC1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethanamine
SMILESCc1ccc(Br)cc1C(N)C(F)(F)F
InChIInChI=1S/C9H9BrF3N/c1-5-2-3-6(10)4-7(5)8(14)9(11,12)13/h2-4,8H,14H2,1H3
InChIKeySXQFUCDESAGYOW-UHFFFAOYSA-N
MW268.08 g/mol
LogP3.32
Rot. Bonds1

About 1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethanamine

1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethanamine (PubChem CID 77128631) has the molecular formula C9H9BrF3N and a molecular weight of 268.08 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethanamine
PubChem CID77128631
Molecular FormulaC9H9BrF3N
Molecular Weight268.08 g/mol
Exact Mass266.99
IUPAC Name1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethanamine
SMILESCc1ccc(Br)cc1C(N)C(F)(F)F
InChIInChI=1S/C9H9BrF3N/c1-5-2-3-6(10)4-7(5)8(14)9(11,12)13/h2-4,8H,14H2,1H3
InChIKeySXQFUCDESAGYOW-UHFFFAOYSA-N
XLogP3.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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(alphaS)-4-Bromo-alpha-methylbenzenemethanamine
CID 852999
(R)-1-(3-bromophenyl)ethanamine
CID 22831503
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CID 44567544
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CID 168270441

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethanamine?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethanamine (CID 77128631) is 1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethanamine is Cc1ccc(Br)cc1C(N)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethanamine?
The InChIKey is SXQFUCDESAGYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N/c1-5-2-3-6(10)4-7(5)8(14)9(11,12)13/h2-4,8H,14H2,1H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethanamine?
1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethanamine has a molecular weight of 268.08 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 77128631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).