2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-N,N-di(propan-2-yl)benzamide

C21H23BrF3NO — CID 57381457

IUPAC2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-N,N-di(propan-2-yl)benzamide
SMILESCc1ccc(-c2cc(Br)cc(C(F)(F)F)c2)c(C(=O)N(C(C)C)C(C)C)c1
InChIInChI=1S/C21H23BrF3NO/c1-12(2)26(13(3)4)20(27)19-8-14(5)6-7-18(19)15-9-16(21(23,24)25)11-17(22)10-15/h6-13H,1-5H3
InChIKeyWHSAXLNPFQJKRE-UHFFFAOYSA-N
MW442.32 g/mol
LogP6.70
Rot. Bonds4

About 2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-N,N-di(propan-2-yl)benzamide

2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-N,N-di(propan-2-yl)benzamide (PubChem CID 57381457) has the molecular formula C21H23BrF3NO and a molecular weight of 442.32 g/mol. Its IUPAC name is 2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-N,N-di(propan-2-yl)benzamide
PubChem CID57381457
Molecular FormulaC21H23BrF3NO
Molecular Weight442.32 g/mol
Exact Mass441.09
IUPAC Name2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-N,N-di(propan-2-yl)benzamide
SMILESCc1ccc(-c2cc(Br)cc(C(F)(F)F)c2)c(C(=O)N(C(C)C)C(C)C)c1
InChIInChI=1S/C21H23BrF3NO/c1-12(2)26(13(3)4)20(27)19-8-14(5)6-7-18(19)15-9-16(21(23,24)25)11-17(22)10-15/h6-13H,1-5H3
InChIKeyWHSAXLNPFQJKRE-UHFFFAOYSA-N
XLogP6.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2,5-Dihydro-1h-Pyrrol-1-Yl)(2',6-Dimethyl[1,1'-Biphenyl]-3-Yl)methanone
CID 119057480
4-(2-fluorophenyl)-N,N-di(propan-2-yl)benzamide
CID 2741225
N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)benzamide
CID 16292621
2''-Bromo-biphenyl-2-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 44409004
(S)-N-(2-(3-(4-bromo-2-methylbenzylamino)-1-(tert-butylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 44442575
2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide
CID 59438518
(5-Bromo-2,3,4-trimethylphenyl)(pyrrolidin-1-yl)methanone
CID 737470
1-(5-Bromo-2,3,4-trimethylbenzoyl)azepane
CID 802559
5-bromo-N-cyclohexyl-2,3,4-trimethylbenzamide
CID 892237
2-bromo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 2937037
[4-[4-[(3-Bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 10961907
2-bromo-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 3329831

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-N,N-di(propan-2-yl)benzamide (CID 57381457) is 2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-N,N-di(propan-2-yl)benzamide is Cc1ccc(-c2cc(Br)cc(C(F)(F)F)c2)c(C(=O)N(C(C)C)C(C)C)c1.
What is the InChIKey of 2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-N,N-di(propan-2-yl)benzamide?
The InChIKey is WHSAXLNPFQJKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF3NO/c1-12(2)26(13(3)4)20(27)19-8-14(5)6-7-18(19)15-9-16(21(23,24)25)11-17(22)10-15/h6-13H,1-5H3.
What are the key properties of 2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-N,N-di(propan-2-yl)benzamide?
2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-N,N-di(propan-2-yl)benzamide has a molecular weight of 442.32 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(trifluoromethyl)phenyl]-5-methyl-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 57381457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).