4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide

C19H17BrCl2F3NO2 — CID 19205971

IUPAC4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide
SMILESCc1cc(OCCCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(Br)c(C)c1Cl
InChIInChI=1S/C19H17BrCl2F3NO2/c1-10-8-15(17(20)11(2)18(10)22)28-7-3-4-16(27)26-12-5-6-14(21)13(9-12)19(23,24)25/h5-6,8-9H,3-4,7H2,1-2H3,(H,26,27)
InChIKeyJTVGOCBCRAJEOX-UHFFFAOYSA-N
MW499.15 g/mol
LogP7.19
Rot. Bonds6

About 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide (PubChem CID 19205971) has the molecular formula C19H17BrCl2F3NO2 and a molecular weight of 499.15 g/mol. Its IUPAC name is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide
PubChem CID19205971
Molecular FormulaC19H17BrCl2F3NO2
Molecular Weight499.15 g/mol
Exact Mass496.98
IUPAC Name4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide
SMILESCc1cc(OCCCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(Br)c(C)c1Cl
InChIInChI=1S/C19H17BrCl2F3NO2/c1-10-8-15(17(20)11(2)18(10)22)28-7-3-4-16(27)26-12-5-6-14(21)13(9-12)19(23,24)25/h5-6,8-9H,3-4,7H2,1-2H3,(H,26,27)
InChIKeyJTVGOCBCRAJEOX-UHFFFAOYSA-N
XLogP7.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.15
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205996
N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205916
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 19205989
2-(2-bromo-4-methylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 2058795
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 19205871
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide
CID 19205855
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 19205848
4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide
CID 63308876
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide
CID 166633079
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 1188923
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(3,5-dimethylphenyl)propanediamide
CID 108953737
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 19205951

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide (CID 19205971) is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide is Cc1cc(OCCCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(Br)c(C)c1Cl.
What is the InChIKey of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is JTVGOCBCRAJEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrCl2F3NO2/c1-10-8-15(17(20)11(2)18(10)22)28-7-3-4-16(27)26-12-5-6-14(21)13(9-12)19(23,24)25/h5-6,8-9H,3-4,7H2,1-2H3,(H,26,27).
What are the key properties of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide?
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 499.15 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 19205971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).