N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide

C18H19BrClNO — CID 171934642

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C18H19BrClNO/c1-18(2,3)14-7-4-12(5-8-14)17(22)21-11-13-6-9-15(19)10-16(13)20/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyUGEXFGOMDDUPFS-UHFFFAOYSA-N
MW380.71 g/mol
LogP5.33
Rot. Bonds3

About N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide

N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide (PubChem CID 171934642) has the molecular formula C18H19BrClNO and a molecular weight of 380.71 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide
PubChem CID171934642
Molecular FormulaC18H19BrClNO
Molecular Weight380.71 g/mol
Exact Mass379.03
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C18H19BrClNO/c1-18(2,3)14-7-4-12(5-8-14)17(22)21-11-13-6-9-15(19)10-16(13)20/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyUGEXFGOMDDUPFS-UHFFFAOYSA-N
XLogP5.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.71
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 67191892
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(4-bromo-2-chlorophenyl)-(4-tert-butylphenyl)methanone
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4-tert-butyl-N-[(2,5-diethylphenyl)methyl]benzamide
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CID 110908184
3-[(4-bromo-2-chlorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
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3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobenzamide
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[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7891762
N-[(2,4-dibromophenyl)methyl]benzamide
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1-(3-bromo-4-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide (CID 171934642) is N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NCc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide?
The InChIKey is UGEXFGOMDDUPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClNO/c1-18(2,3)14-7-4-12(5-8-14)17(22)21-11-13-6-9-15(19)10-16(13)20/h4-10H,11H2,1-3H3,(H,21,22).
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide?
N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide has a molecular weight of 380.71 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-4-tert-butylbenzamide is sourced from PubChem (CID 171934642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).