N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide

C14H18FNO2 — CID 64991928

IUPACN-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NCC(=O)C(C)(C)C)ccc1F
InChIInChI=1S/C14H18FNO2/c1-9-7-10(5-6-11(9)15)13(18)16-8-12(17)14(2,3)4/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeySJUIHWOYSCSCBS-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.48
Rot. Bonds3

About N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide

N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide (PubChem CID 64991928) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide
PubChem CID64991928
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC NameN-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NCC(=O)C(C)(C)C)ccc1F
InChIInChI=1S/C14H18FNO2/c1-9-7-10(5-6-11(9)15)13(18)16-8-12(17)14(2,3)4/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeySJUIHWOYSCSCBS-UHFFFAOYSA-N
XLogP2.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide
CID 112706643
N-(3,3-dimethylbutyl)-4-fluoro-3-methylbenzamide
CID 115611491
N-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide
CID 63210073
N-(3,3-dimethyl-2-oxobutyl)-3-fluorobenzamide
CID 64991573
4-fluoro-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methylbenzamide
CID 112689546
N-(3-aminopropyl)-4-fluoro-3-methylbenzamide
CID 63208781
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-methylbenzamide
CID 78995301
4-fluoro-N-[2-(methanesulfonamido)-2-methylpropyl]-3-methylbenzamide
CID 63862642
4-fluoro-3-methyl-N-(3-methylbutyl)benzamide
CID 63212522
4-fluoro-N-(5-hydroxypentyl)-3-methylbenzamide
CID 107317159
N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide
CID 106845201
N-[2-(bromomethyl)-2-ethylbutyl]-4-fluoro-3-methylbenzamide
CID 114164719

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide?
The IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide (CID 64991928) is N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)NCC(=O)C(C)(C)C)ccc1F.
What is the InChIKey of N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide?
The InChIKey is SJUIHWOYSCSCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-9-7-10(5-6-11(9)15)13(18)16-8-12(17)14(2,3)4/h5-7H,8H2,1-4H3,(H,16,18).
What are the key properties of N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide?
N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide has a molecular weight of 251.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 64991928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).