N-[2-bromo-4-[1-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2,2-dimethylpropyl]phenyl]-2,2,2-trifluoroacetamide

C21H18Br2F6N2O2 — CID 139124735

IUPACN-[2-bromo-4-[1-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2,2-dimethylpropyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)C(c1ccc(NC(=O)C(F)(F)F)c(Br)c1)c1ccc(NC(=O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C21H18Br2F6N2O2/c1-19(2,3)16(10-4-6-14(12(22)8-10)30-17(32)20(24,25)26)11-5-7-15(13(23)9-11)31-18(33)21(27,28)29/h4-9,16H,1-3H3,(H,30,32)(H,31,33)
InChIKeyVKSORZMJBBTHEU-UHFFFAOYSA-N
MW604.18 g/mol
LogP7.39
Rot. Bonds4

About N-[2-bromo-4-[1-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2,2-dimethylpropyl]phenyl]-2,2,2-trifluoroacetamide

N-[2-bromo-4-[1-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2,2-dimethylpropyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 139124735) has the molecular formula C21H18Br2F6N2O2 and a molecular weight of 604.18 g/mol. Its IUPAC name is N-[2-bromo-4-[1-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2,2-dimethylpropyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-bromo-4-[1-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2,2-dimethylpropyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID139124735
Molecular FormulaC21H18Br2F6N2O2
Molecular Weight604.18 g/mol
Exact Mass601.96
IUPAC NameN-[2-bromo-4-[1-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2,2-dimethylpropyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)C(c1ccc(NC(=O)C(F)(F)F)c(Br)c1)c1ccc(NC(=O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C21H18Br2F6N2O2/c1-19(2,3)16(10-4-6-14(12(22)8-10)30-17(32)20(24,25)26)11-5-7-15(13(23)9-11)31-18(33)21(27,28)29/h4-9,16H,1-3H3,(H,30,32)(H,31,33)
InChIKeyVKSORZMJBBTHEU-UHFFFAOYSA-N
XLogP7.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.18
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-[1-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2,2-dimethylpropyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-bromo-4-[1-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2,2-dimethylpropyl]phenyl]-2,2,2-trifluoroacetamide (CID 139124735) is N-[2-bromo-4-[1-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2,2-dimethylpropyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-bromo-4-[1-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2,2-dimethylpropyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-bromo-4-[1-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2,2-dimethylpropyl]phenyl]-2,2,2-trifluoroacetamide is CC(C)(C)C(c1ccc(NC(=O)C(F)(F)F)c(Br)c1)c1ccc(NC(=O)C(F)(F)F)c(Br)c1.
What is the InChIKey of N-[2-bromo-4-[1-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2,2-dimethylpropyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is VKSORZMJBBTHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2F6N2O2/c1-19(2,3)16(10-4-6-14(12(22)8-10)30-17(32)20(24,25)26)11-5-7-15(13(23)9-11)31-18(33)21(27,28)29/h4-9,16H,1-3H3,(H,30,32)(H,31,33).
What are the key properties of N-[2-bromo-4-[1-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2,2-dimethylpropyl]phenyl]-2,2,2-trifluoroacetamide?
N-[2-bromo-4-[1-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2,2-dimethylpropyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 604.18 g/mol, XLogP of 7.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-[1-[3-bromo-4-[(2,2,2-trifluoroacetyl)amino]phenyl]-2,2-dimethylpropyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 139124735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).