2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide

C14H19BrFNO — CID 78965919

IUPAC2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide
SMILESCC(CNC(=O)c1ccc(F)cc1Br)C(C)(C)C
InChIInChI=1S/C14H19BrFNO/c1-9(14(2,3)4)8-17-13(18)11-6-5-10(16)7-12(11)15/h5-7,9H,8H2,1-4H3,(H,17,18)
InChIKeyNYABAPXEPPNYGS-UHFFFAOYSA-N
MW316.21 g/mol
LogP4.00
Rot. Bonds3

About 2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide

2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide (PubChem CID 78965919) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide
PubChem CID78965919
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC Name2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide
SMILESCC(CNC(=O)c1ccc(F)cc1Br)C(C)(C)C
InChIInChI=1S/C14H19BrFNO/c1-9(14(2,3)4)8-17-13(18)11-6-5-10(16)7-12(11)15/h5-7,9H,8H2,1-4H3,(H,17,18)
InChIKeyNYABAPXEPPNYGS-UHFFFAOYSA-N
XLogP4.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-4-fluoro-N-(2-methylbutyl)benzamide
CID 62693317
3-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 62675482
4-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965747
2-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473735
4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81064448
4-amino-2-fluoro-N-(2,3,3-trimethylbutyl)benzamide
CID 83142817
2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 60666175
2-bromo-N-(2,3-dihydroxypropyl)-4-fluorobenzamide
CID 66175984
2-bromo-4-fluoro-N-(3-methylbutyl)benzamide
CID 24700389
2-bromo-N-(3,3-dimethylbutyl)-4-fluorobenzamide
CID 115580238
2-bromo-5-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)benzamide
CID 83142426
(3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493880

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide?
The IUPAC name of 2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide (CID 78965919) is 2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide is CC(CNC(=O)c1ccc(F)cc1Br)C(C)(C)C.
What is the InChIKey of 2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide?
The InChIKey is NYABAPXEPPNYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-9(14(2,3)4)8-17-13(18)11-6-5-10(16)7-12(11)15/h5-7,9H,8H2,1-4H3,(H,17,18).
What are the key properties of 2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide?
2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide has a molecular weight of 316.21 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide is sourced from PubChem (CID 78965919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).