N-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide

C11H12BrF3N2O — CID 117004099

IUPACN-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide
SMILESCc1cc(N(CCN)C(=O)C(F)(F)F)ccc1Br
InChIInChI=1S/C11H12BrF3N2O/c1-7-6-8(2-3-9(7)12)17(5-4-16)10(18)11(13,14)15/h2-3,6H,4-5,16H2,1H3
InChIKeyYWIRSYAOUHYJTD-UHFFFAOYSA-N
MW325.13 g/mol
LogP2.61
Rot. Bonds3

About N-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide

N-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide (PubChem CID 117004099) has the molecular formula C11H12BrF3N2O and a molecular weight of 325.13 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide
PubChem CID117004099
Molecular FormulaC11H12BrF3N2O
Molecular Weight325.13 g/mol
Exact Mass324.01
IUPAC NameN-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide
SMILESCc1cc(N(CCN)C(=O)C(F)(F)F)ccc1Br
InChIInChI=1S/C11H12BrF3N2O/c1-7-6-8(2-3-9(7)12)17(5-4-16)10(18)11(13,14)15/h2-3,6H,4-5,16H2,1H3
InChIKeyYWIRSYAOUHYJTD-UHFFFAOYSA-N
XLogP2.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 24747079
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CID 762678
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CID 2524168
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CID 739905
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CID 738336
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CID 11218998
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CID 2217808
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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide (CID 117004099) is N-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide is Cc1cc(N(CCN)C(=O)C(F)(F)F)ccc1Br.
What is the InChIKey of N-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide?
The InChIKey is YWIRSYAOUHYJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O/c1-7-6-8(2-3-9(7)12)17(5-4-16)10(18)11(13,14)15/h2-3,6H,4-5,16H2,1H3.
What are the key properties of N-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide?
N-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide has a molecular weight of 325.13 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-(4-bromo-3-methylphenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 117004099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).