4-fluoro-3-methyl-N-(4,4,4-trifluorobutan-2-yl)benzamide

C12H13F4NO — CID 113461612

IUPAC4-fluoro-3-methyl-N-(4,4,4-trifluorobutan-2-yl)benzamide
SMILESCc1cc(C(=O)NC(C)CC(F)(F)F)ccc1F
InChIInChI=1S/C12H13F4NO/c1-7-5-9(3-4-10(7)13)11(18)17-8(2)6-12(14,15)16/h3-5,8H,6H2,1-2H3,(H,17,18)
InChIKeyVBKOHYADTJFELE-UHFFFAOYSA-N
MW263.23 g/mol
LogP3.20
Rot. Bonds3

About 4-fluoro-3-methyl-N-(4,4,4-trifluorobutan-2-yl)benzamide

4-fluoro-3-methyl-N-(4,4,4-trifluorobutan-2-yl)benzamide (PubChem CID 113461612) has the molecular formula C12H13F4NO and a molecular weight of 263.23 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-(4,4,4-trifluorobutan-2-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-(4,4,4-trifluorobutan-2-yl)benzamide
PubChem CID113461612
Molecular FormulaC12H13F4NO
Molecular Weight263.23 g/mol
Exact Mass263.09
IUPAC Name4-fluoro-3-methyl-N-(4,4,4-trifluorobutan-2-yl)benzamide
SMILESCc1cc(C(=O)NC(C)CC(F)(F)F)ccc1F
InChIInChI=1S/C12H13F4NO/c1-7-5-9(3-4-10(7)13)11(18)17-8(2)6-12(14,15)16/h3-5,8H,6H2,1-2H3,(H,17,18)
InChIKeyVBKOHYADTJFELE-UHFFFAOYSA-N
XLogP3.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-bromobutan-2-yl)-4-fluoro-3-methylbenzamide
CID 83178455
N-(4-amino-4-oxobutan-2-yl)-4-fluoro-3-methylbenzamide
CID 115649751
4-fluoro-3-methyl-N-(1-phenylpropan-2-yl)benzamide
CID 63213334
N-(3,3-dimethylbutan-2-yl)-4-fluoro-3-methylbenzamide
CID 115622752
4-methyl-3-sulfamoyl-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104855003
3-iodo-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854865
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-methylbenzamide
CID 113245327
3-bromo-4-chloro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854902
4-fluoro-3-methyl-N-(1-piperidin-1-ylpropan-2-yl)benzamide
CID 63213435
4-fluoro-3-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 63212844
2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 63210063
4-fluoro-N-(1-hydroxy-4-methylpentan-2-yl)-3-methylbenzamide
CID 63213629

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-(4,4,4-trifluorobutan-2-yl)benzamide?
The IUPAC name of 4-fluoro-3-methyl-N-(4,4,4-trifluorobutan-2-yl)benzamide (CID 113461612) is 4-fluoro-3-methyl-N-(4,4,4-trifluorobutan-2-yl)benzamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-(4,4,4-trifluorobutan-2-yl)benzamide?
The canonical SMILES for 4-fluoro-3-methyl-N-(4,4,4-trifluorobutan-2-yl)benzamide is Cc1cc(C(=O)NC(C)CC(F)(F)F)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-(4,4,4-trifluorobutan-2-yl)benzamide?
The InChIKey is VBKOHYADTJFELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO/c1-7-5-9(3-4-10(7)13)11(18)17-8(2)6-12(14,15)16/h3-5,8H,6H2,1-2H3,(H,17,18).
What are the key properties of 4-fluoro-3-methyl-N-(4,4,4-trifluorobutan-2-yl)benzamide?
4-fluoro-3-methyl-N-(4,4,4-trifluorobutan-2-yl)benzamide has a molecular weight of 263.23 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-(4,4,4-trifluorobutan-2-yl)benzamide is sourced from PubChem (CID 113461612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).