2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide

C15H13BrF3NO — CID 115532545

IUPAC2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide
SMILESC#CCN(CC1CC1)C(=O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C15H13BrF3NO/c1-2-7-20(9-10-3-4-10)14(21)12-8-11(15(17,18)19)5-6-13(12)16/h1,5-6,8,10H,3-4,7,9H2
InChIKeyYHLJSTVKSDENNI-UHFFFAOYSA-N
MW360.17 g/mol
LogP3.95
Rot. Bonds4

About 2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide

2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide (PubChem CID 115532545) has the molecular formula C15H13BrF3NO and a molecular weight of 360.17 g/mol. Its IUPAC name is 2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide
PubChem CID115532545
Molecular FormulaC15H13BrF3NO
Molecular Weight360.17 g/mol
Exact Mass359.01
IUPAC Name2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide
SMILESC#CCN(CC1CC1)C(=O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C15H13BrF3NO/c1-2-7-20(9-10-3-4-10)14(21)12-8-11(15(17,18)19)5-6-13(12)16/h1,5-6,8,10H,3-4,7,9H2
InChIKeyYHLJSTVKSDENNI-UHFFFAOYSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 53.95
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

4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide
CID 107033416
1-(cyclopropylmethyl)-1-prop-2-ynyl-3-[4-(trifluoromethyl)phenyl]urea
CID 115556866
3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide
CID 113330065
N-(cyclopropylmethyl)-2,6-difluoro-N-prop-2-ynylbenzamide
CID 115532787
N-(cyclopropylmethyl)-2,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532676
2-fluoro-N-propyl-N-prop-2-ynyl-5-(trifluoromethyl)benzamide
CID 80719183
2-bromo-N,N-bis(cyclopropylmethyl)-5-methylbenzamide
CID 81002456
2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide
CID 107033410
2-bromo-N-methyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide
CID 106607367
N-(cyclopropylmethyl)-N-prop-2-ynylthiophene-3-carboxamide
CID 115532695
4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide
CID 115532633
N-(cyclopropylmethyl)-3,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532487

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide (CID 115532545) is 2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide is C#CCN(CC1CC1)C(=O)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide?
The InChIKey is YHLJSTVKSDENNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO/c1-2-7-20(9-10-3-4-10)14(21)12-8-11(15(17,18)19)5-6-13(12)16/h1,5-6,8,10H,3-4,7,9H2.
What are the key properties of 2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide?
2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide has a molecular weight of 360.17 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 115532545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).