4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide

C21H22Cl2FNO — CID 67689467

IUPAC4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide
SMILESCC(C)C(C)NC(=O)c1ccc(C2(F)CC2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H22Cl2FNO/c1-12(2)13(3)25-20(26)14-4-7-16(8-5-14)21(24)11-17(21)15-6-9-18(22)19(23)10-15/h4-10,12-13,17H,11H2,1-3H3,(H,25,26)
InChIKeyIGDWMCRVYCYDRS-UHFFFAOYSA-N
MW394.32 g/mol
LogP6.12
Rot. Bonds5

About 4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide

4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide (PubChem CID 67689467) has the molecular formula C21H22Cl2FNO and a molecular weight of 394.32 g/mol. Its IUPAC name is 4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide.

Molecular Properties

Compound Name4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide
PubChem CID67689467
Molecular FormulaC21H22Cl2FNO
Molecular Weight394.32 g/mol
Exact Mass393.11
IUPAC Name4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide
SMILESCC(C)C(C)NC(=O)c1ccc(C2(F)CC2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H22Cl2FNO/c1-12(2)13(3)25-20(26)14-4-7-16(8-5-14)21(24)11-17(21)15-6-9-18(22)19(23)10-15/h4-10,12-13,17H,11H2,1-3H3,(H,25,26)
InChIKeyIGDWMCRVYCYDRS-UHFFFAOYSA-N
XLogP6.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.32
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide?
The IUPAC name of 4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide (CID 67689467) is 4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide.
What is the SMILES notation for 4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide?
The canonical SMILES for 4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide is CC(C)C(C)NC(=O)c1ccc(C2(F)CC2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide?
The InChIKey is IGDWMCRVYCYDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FNO/c1-12(2)13(3)25-20(26)14-4-7-16(8-5-14)21(24)11-17(21)15-6-9-18(22)19(23)10-15/h4-10,12-13,17H,11H2,1-3H3,(H,25,26).
What are the key properties of 4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide?
4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide has a molecular weight of 394.32 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dichlorophenyl)-1-fluorocyclopropyl]-N-(3-methylbutan-2-yl)benzamide is sourced from PubChem (CID 67689467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).