N-(2,2-dimethyl-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide

C23H25F6NO — CID 143249915

IUPACN-(2,2-dimethyl-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide
SMILESCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC(c1ccccc1)C(C)(C)CC
InChIInChI=1S/C23H25F6NO/c1-5-14-12-16(22(24,25)26)13-17(23(27,28)29)18(14)20(31)30-19(21(3,4)6-2)15-10-8-7-9-11-15/h7-13,19H,5-6H2,1-4H3,(H,30,31)
InChIKeyCJJBLHXXKFWWPE-UHFFFAOYSA-N
MW445.45 g/mol
LogP7.19
Rot. Bonds6

About N-(2,2-dimethyl-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide

N-(2,2-dimethyl-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide (PubChem CID 143249915) has the molecular formula C23H25F6NO and a molecular weight of 445.45 g/mol. Its IUPAC name is N-(2,2-dimethyl-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide
PubChem CID143249915
Molecular FormulaC23H25F6NO
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC NameN-(2,2-dimethyl-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide
SMILESCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC(c1ccccc1)C(C)(C)CC
InChIInChI=1S/C23H25F6NO/c1-5-14-12-16(22(24,25)26)13-17(23(27,28)29)18(14)20(31)30-19(21(3,4)6-2)15-10-8-7-9-11-15/h7-13,19H,5-6H2,1-4H3,(H,30,31)
InChIKeyCJJBLHXXKFWWPE-UHFFFAOYSA-N
XLogP7.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 57.19
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-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide?
The IUPAC name of N-(2,2-dimethyl-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide (CID 143249915) is N-(2,2-dimethyl-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2,2-dimethyl-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-(2,2-dimethyl-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide is CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC(c1ccccc1)C(C)(C)CC.
What is the InChIKey of N-(2,2-dimethyl-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide?
The InChIKey is CJJBLHXXKFWWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6NO/c1-5-14-12-16(22(24,25)26)13-17(23(27,28)29)18(14)20(31)30-19(21(3,4)6-2)15-10-8-7-9-11-15/h7-13,19H,5-6H2,1-4H3,(H,30,31).
What are the key properties of N-(2,2-dimethyl-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide?
N-(2,2-dimethyl-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide has a molecular weight of 445.45 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1-phenylbutyl)-2-ethyl-4,6-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 143249915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).