2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide

C14H18BrF3N2O — CID 115431722

IUPAC2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
SMILESCCC(CC)(CN)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H18BrF3N2O/c1-3-13(4-2,8-19)12(21)20-9-5-6-11(15)10(7-9)14(16,17)18/h5-7H,3-4,8,19H2,1-2H3,(H,20,21)
InChIKeyBRXKRRVEQQYYAS-UHFFFAOYSA-N
MW367.21 g/mol
LogP4.17
Rot. Bonds5

About 2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide

2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide (PubChem CID 115431722) has the molecular formula C14H18BrF3N2O and a molecular weight of 367.21 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
PubChem CID115431722
Molecular FormulaC14H18BrF3N2O
Molecular Weight367.21 g/mol
Exact Mass366.06
IUPAC Name2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
SMILESCCC(CC)(CN)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H18BrF3N2O/c1-3-13(4-2,8-19)12(21)20-9-5-6-11(15)10(7-9)14(16,17)18/h5-7H,3-4,8,19H2,1-2H3,(H,20,21)
InChIKeyBRXKRRVEQQYYAS-UHFFFAOYSA-N
XLogP4.17
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 79809856
2-(aminomethyl)-N-(3-bromo-4-methylphenyl)-2-ethylbutanamide
CID 113308965
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-hydroxyethyl)urea
CID 66817245
2-(aminomethyl)-N-(2-bromo-5-methylphenyl)-2-ethylbutanamide
CID 82757220
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62852165
methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112617350
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid
CID 115432252
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid
CID 115432532
N-(2-amino-2-sulfanylideneethyl)-N'-[4-bromo-3-(trifluoromethyl)phenyl]oxamide
CID 64854956
N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide
CID 103604165
3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]benzamide
CID 115432410
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 42997959

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide?
The IUPAC name of 2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide (CID 115431722) is 2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide?
The canonical SMILES for 2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide is CCC(CC)(CN)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide?
The InChIKey is BRXKRRVEQQYYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2O/c1-3-13(4-2,8-19)12(21)20-9-5-6-11(15)10(7-9)14(16,17)18/h5-7H,3-4,8,19H2,1-2H3,(H,20,21).
What are the key properties of 2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide?
2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide has a molecular weight of 367.21 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide is sourced from PubChem (CID 115431722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).