1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine

C11H13BrF3N — CID 122530595

IUPAC1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine
SMILESCc1cc(Br)ccc1C(N(C)C)C(F)(F)F
InChIInChI=1S/C11H13BrF3N/c1-7-6-8(12)4-5-9(7)10(16(2)3)11(13,14)15/h4-6,10H,1-3H3
InChIKeyYXXDIUCMYNYTNB-UHFFFAOYSA-N
MW296.13 g/mol
LogP3.92
Rot. Bonds2

About 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine

1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine (PubChem CID 122530595) has the molecular formula C11H13BrF3N and a molecular weight of 296.13 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine
PubChem CID122530595
Molecular FormulaC11H13BrF3N
Molecular Weight296.13 g/mol
Exact Mass295.02
IUPAC Name1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine
SMILESCc1cc(Br)ccc1C(N(C)C)C(F)(F)F
InChIInChI=1S/C11H13BrF3N/c1-7-6-8(12)4-5-9(7)10(16(2)3)11(13,14)15/h4-6,10H,1-3H3
InChIKeyYXXDIUCMYNYTNB-UHFFFAOYSA-N
XLogP3.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-Bromo-N,N-dimethylbenzylamine
CID 235757
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3-Trifluoromethyl-7-bromo-1,2,3,4-tetrahydroisoquinoline
CID 10401405
8-Bromo-4-fluoro-2,3,4,5-tetrahydro-1H-benzo[c]azepine
CID 10933703
7-Bromo-3-difluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 11500379
N-[(4-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60777785
(4-Bromophenyl)-N,N,N-trimethylmethanaminium bromide
CID 32854
Ammonium, (m-bromobenzyl)trimethyl-, bromide
CID 51300
N-[(4-bromophenyl)methyl]-N-methylprop-2-en-1-amine
CID 133867368
(5-Bromo-2-methylphenyl)methanamine
CID 21366765
((4-Bromo-2-methylphenyl)methyl)(methyl)amine
CID 43629908

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine (CID 122530595) is 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine is Cc1cc(Br)ccc1C(N(C)C)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine?
The InChIKey is YXXDIUCMYNYTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N/c1-7-6-8(12)4-5-9(7)10(16(2)3)11(13,14)15/h4-6,10H,1-3H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine?
1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine has a molecular weight of 296.13 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine is sourced from PubChem (CID 122530595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).