3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide

C19H20ClF2NO — CID 145257658

IUPAC3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide
SMILESCc1cc(C(=O)NC(C)(C)C(C)(F)F)cc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClF2NO/c1-12-9-14(13-5-7-16(20)8-6-13)11-15(10-12)17(24)23-18(2,3)19(4,21)22/h5-11H,1-4H3,(H,23,24)
InChIKeyTXUYORHPTHSLRK-UHFFFAOYSA-N
MW351.82 g/mol
LogP5.48
Rot. Bonds4

About 3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide

3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide (PubChem CID 145257658) has the molecular formula C19H20ClF2NO and a molecular weight of 351.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide
PubChem CID145257658
Molecular FormulaC19H20ClF2NO
Molecular Weight351.82 g/mol
Exact Mass351.12
IUPAC Name3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide
SMILESCc1cc(C(=O)NC(C)(C)C(C)(F)F)cc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClF2NO/c1-12-9-14(13-5-7-16(20)8-6-13)11-15(10-12)17(24)23-18(2,3)19(4,21)22/h5-11H,1-4H3,(H,23,24)
InChIKeyTXUYORHPTHSLRK-UHFFFAOYSA-N
XLogP5.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.82
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide (CID 145257658) is 3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide is Cc1cc(C(=O)NC(C)(C)C(C)(F)F)cc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide?
The InChIKey is TXUYORHPTHSLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2NO/c1-12-9-14(13-5-7-16(20)8-6-13)11-15(10-12)17(24)23-18(2,3)19(4,21)22/h5-11H,1-4H3,(H,23,24).
What are the key properties of 3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide?
3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide has a molecular weight of 351.82 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide is sourced from PubChem (CID 145257658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).