4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide

C13H11BrF3NO — CID 113352643

IUPAC4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide
SMILESC#CCN(CC)C(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H11BrF3NO/c1-3-7-18(4-2)12(19)10-6-5-9(14)8-11(10)13(15,16)17/h1,5-6,8H,4,7H2,2H3
InChIKeyULOWOOXGVWJBST-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.56
Rot. Bonds3

About 4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide

4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide (PubChem CID 113352643) has the molecular formula C13H11BrF3NO and a molecular weight of 334.14 g/mol. Its IUPAC name is 4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide
PubChem CID113352643
Molecular FormulaC13H11BrF3NO
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide
SMILESC#CCN(CC)C(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H11BrF3NO/c1-3-7-18(4-2)12(19)10-6-5-9(14)8-11(10)13(15,16)17/h1,5-6,8H,4,7H2,2H3
InChIKeyULOWOOXGVWJBST-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-4-bromo-N-ethyl-2-(trifluoromethyl)benzamide
CID 103278143
4-bromo-N-prop-2-enyl-N-propyl-2-(trifluoromethyl)benzamide
CID 107332937
2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide
CID 80976098
4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
CID 107333591
4-bromo-N-[2-(ethylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 107333120
1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146011270
N-ethyl-5-fluoro-2-methyl-N-prop-2-ynylbenzamide
CID 78971177
4-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 107332877
2-bromo-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide
CID 103754874
4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide
CID 107033416
4-bromo-N-[(1-hydroxycyclopentyl)methyl]-2-(trifluoromethyl)benzamide
CID 103925298
3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 107332607

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide (CID 113352643) is 4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide is C#CCN(CC)C(=O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide?
The InChIKey is ULOWOOXGVWJBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO/c1-3-7-18(4-2)12(19)10-6-5-9(14)8-11(10)13(15,16)17/h1,5-6,8H,4,7H2,2H3.
What are the key properties of 4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide?
4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide has a molecular weight of 334.14 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 113352643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).