4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide

C12H13BrF3NO — CID 113339239

IUPAC4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide
SMILESCc1cc(C(=O)NCCCC(F)(F)F)ccc1Br
InChIInChI=1S/C12H13BrF3NO/c1-8-7-9(3-4-10(8)13)11(18)17-6-2-5-12(14,15)16/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKeyBVSJNRIYTYTJAX-UHFFFAOYSA-N
MW324.14 g/mol
LogP3.83
Rot. Bonds4

About 4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide

4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide (PubChem CID 113339239) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide
PubChem CID113339239
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide
SMILESCc1cc(C(=O)NCCCC(F)(F)F)ccc1Br
InChIInChI=1S/C12H13BrF3NO/c1-8-7-9(3-4-10(8)13)11(18)17-6-2-5-12(14,15)16/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKeyBVSJNRIYTYTJAX-UHFFFAOYSA-N
XLogP3.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-hydroxy-N-(4,4,4-trifluorobutyl)benzamide
CID 103873578
N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide
CID 103896326
4-bromo-3-methyl-N-pent-4-ynylbenzamide
CID 103855215
3-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide
CID 103839347
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
4-bromo-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 81433410
4-bromo-3-methyl-N-[3-(2-methylpropoxy)propyl]benzamide
CID 113338751
4-bromo-3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 115769516
3-hydroxy-4-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 104629259
6-bromo-N-(4,4,4-trifluorobutyl)pyridine-3-carboxamide
CID 79420880
2-[(4-bromo-3-methylbenzoyl)amino]acetic acid
CID 7303366
4-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 79039211

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide?
The IUPAC name of 4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide (CID 113339239) is 4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide.
What is the SMILES notation for 4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide?
The canonical SMILES for 4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide is Cc1cc(C(=O)NCCCC(F)(F)F)ccc1Br.
What is the InChIKey of 4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide?
The InChIKey is BVSJNRIYTYTJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-8-7-9(3-4-10(8)13)11(18)17-6-2-5-12(14,15)16/h3-4,7H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide?
4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide has a molecular weight of 324.14 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide is sourced from PubChem (CID 113339239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).