4-bromo-2-morpholin-4-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide

C18H12BrF7N2O2 — CID 135058000

IUPAC4-bromo-2-morpholin-4-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1ccc(Br)cc1N1CCOCC1
InChIInChI=1S/C18H12BrF7N2O2/c19-8-1-2-9(10(7-8)28-3-5-30-6-4-28)17(29)27-16-14(22)12(20)11(18(24,25)26)13(21)15(16)23/h1-2,7H,3-6H2,(H,27,29)
InChIKeyDBKDWEKEERBSRE-UHFFFAOYSA-N
MW501.20 g/mol
LogP5.11
Rot. Bonds3

About 4-bromo-2-morpholin-4-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide

4-bromo-2-morpholin-4-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide (PubChem CID 135058000) has the molecular formula C18H12BrF7N2O2 and a molecular weight of 501.20 g/mol. Its IUPAC name is 4-bromo-2-morpholin-4-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-2-morpholin-4-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide
PubChem CID135058000
Molecular FormulaC18H12BrF7N2O2
Molecular Weight501.20 g/mol
Exact Mass500.00
IUPAC Name4-bromo-2-morpholin-4-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1ccc(Br)cc1N1CCOCC1
InChIInChI=1S/C18H12BrF7N2O2/c19-8-1-2-9(10(7-8)28-3-5-30-6-4-28)17(29)27-16-14(22)12(20)11(18(24,25)26)13(21)15(16)23/h1-2,7H,3-6H2,(H,27,29)
InChIKeyDBKDWEKEERBSRE-UHFFFAOYSA-N
XLogP5.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.20
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorobenzoyl)amino]-N-(3-morpholinopropyl)benzamide
CID 2812996
N-(2-benzoyl-4-bromophenyl)-3-morpholin-4-ylpropanamide
CID 1113037
3-bromo-N-[4-(morpholin-4-ylcarbonyl)phenyl]benzamide
CID 1304814
2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 2969996
4-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 979194
2,4-difluoro-N-(2-{[(3-morpholinopropyl)amino]carbonyl}phenyl)benzamide
CID 2812995
4-bromo-N-[3-(2-morpholin-4-ylanilino)-3-oxopropyl]benzamide
CID 18279247
4-fluoro-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 895439
4-bromo-N-[2-(morpholin-4-ylcarbonyl)phenyl]benzamide
CID 2211185
2-fluoro-N-(2-{[3-(morpholin-4-yl)propyl]carbamoyl}phenyl)benzamide
CID 8781774
N-[3-bromo-4-(4-morpholinyl)phenyl]-4-fluorobenzamide
CID 1331328
4-bromo-2-fluoro-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 17505470

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-morpholin-4-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-bromo-2-morpholin-4-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide (CID 135058000) is 4-bromo-2-morpholin-4-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-bromo-2-morpholin-4-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-bromo-2-morpholin-4-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1ccc(Br)cc1N1CCOCC1.
What is the InChIKey of 4-bromo-2-morpholin-4-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DBKDWEKEERBSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF7N2O2/c19-8-1-2-9(10(7-8)28-3-5-30-6-4-28)17(29)27-16-14(22)12(20)11(18(24,25)26)13(21)15(16)23/h1-2,7H,3-6H2,(H,27,29).
What are the key properties of 4-bromo-2-morpholin-4-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide?
4-bromo-2-morpholin-4-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 501.20 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-morpholin-4-yl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 135058000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).