N-(2,2-dimethyl-1H-acenaphthylen-5-yl)-4-fluorobenzamide

C21H18FNO — CID 175556457

IUPACN-(2,2-dimethyl-1H-acenaphthylen-5-yl)-4-fluorobenzamide
SMILESCC1(C)Cc2cccc3c(NC(=O)c4ccc(F)cc4)ccc1c23
InChIInChI=1S/C21H18FNO/c1-21(2)12-14-4-3-5-16-18(11-10-17(21)19(14)16)23-20(24)13-6-8-15(22)9-7-13/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyOHCMGIDDKLRKFA-UHFFFAOYSA-N
MW319.38 g/mol
LogP5.06
Rot. Bonds2

About N-(2,2-dimethyl-1H-acenaphthylen-5-yl)-4-fluorobenzamide

N-(2,2-dimethyl-1H-acenaphthylen-5-yl)-4-fluorobenzamide (PubChem CID 175556457) has the molecular formula C21H18FNO and a molecular weight of 319.38 g/mol. Its IUPAC name is N-(2,2-dimethyl-1H-acenaphthylen-5-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1H-acenaphthylen-5-yl)-4-fluorobenzamide
PubChem CID175556457
Molecular FormulaC21H18FNO
Molecular Weight319.38 g/mol
Exact Mass319.14
IUPAC NameN-(2,2-dimethyl-1H-acenaphthylen-5-yl)-4-fluorobenzamide
SMILESCC1(C)Cc2cccc3c(NC(=O)c4ccc(F)cc4)ccc1c23
InChIInChI=1S/C21H18FNO/c1-21(2)12-14-4-3-5-16-18(11-10-17(21)19(14)16)23-20(24)13-6-8-15(22)9-7-13/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyOHCMGIDDKLRKFA-UHFFFAOYSA-N
XLogP5.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.38
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1H-acenaphthylen-5-yl)-4-fluorobenzamide?
The IUPAC name of N-(2,2-dimethyl-1H-acenaphthylen-5-yl)-4-fluorobenzamide (CID 175556457) is N-(2,2-dimethyl-1H-acenaphthylen-5-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(2,2-dimethyl-1H-acenaphthylen-5-yl)-4-fluorobenzamide?
The canonical SMILES for N-(2,2-dimethyl-1H-acenaphthylen-5-yl)-4-fluorobenzamide is CC1(C)Cc2cccc3c(NC(=O)c4ccc(F)cc4)ccc1c23.
What is the InChIKey of N-(2,2-dimethyl-1H-acenaphthylen-5-yl)-4-fluorobenzamide?
The InChIKey is OHCMGIDDKLRKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO/c1-21(2)12-14-4-3-5-16-18(11-10-17(21)19(14)16)23-20(24)13-6-8-15(22)9-7-13/h3-11H,12H2,1-2H3,(H,23,24).
What are the key properties of N-(2,2-dimethyl-1H-acenaphthylen-5-yl)-4-fluorobenzamide?
N-(2,2-dimethyl-1H-acenaphthylen-5-yl)-4-fluorobenzamide has a molecular weight of 319.38 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1H-acenaphthylen-5-yl)-4-fluorobenzamide is sourced from PubChem (CID 175556457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).