4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide

C18H24BrF3N2O3 — CID 108932581

IUPAC4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NCCNC(=O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C18H24BrF3N2O3/c1-17(2,3)12-6-7-14(13(19)11-12)27-10-4-5-15(25)23-8-9-24-16(26)18(20,21)22/h6-7,11H,4-5,8-10H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyVMXKVRCVWYGDGA-UHFFFAOYSA-N
MW453.30 g/mol
LogP3.70
Rot. Bonds8

About 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide

4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide (PubChem CID 108932581) has the molecular formula C18H24BrF3N2O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide
PubChem CID108932581
Molecular FormulaC18H24BrF3N2O3
Molecular Weight453.30 g/mol
Exact Mass452.09
IUPAC Name4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NCCNC(=O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C18H24BrF3N2O3/c1-17(2,3)12-6-7-14(13(19)11-12)27-10-4-5-15(25)23-8-9-24-16(26)18(20,21)22/h6-7,11H,4-5,8-10H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyVMXKVRCVWYGDGA-UHFFFAOYSA-N
XLogP3.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide
CID 108572938
4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide
CID 19201307
4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
CID 108934109
4-(2-bromo-4-tert-butylphenoxy)-N-(2-methylpropyl)butanamide
CID 19201294
4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide
CID 19201321
4-(2-bromo-4-tert-butylphenoxy)-N-phenylbutanamide
CID 19201486
4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19201525
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea
CID 108881958
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 108881922
1-N',9-N'-bis[2-(2-bromo-4-tert-butylphenoxy)acetyl]nonanedihydrazide
CID 4922528
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3,5-dimethylphenyl)urea
CID 108882159
4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide
CID 108922519

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide?
The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide (CID 108932581) is 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide.
What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide?
The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide is CC(C)(C)c1ccc(OCCCC(=O)NCCNC(=O)C(F)(F)F)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide?
The InChIKey is VMXKVRCVWYGDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrF3N2O3/c1-17(2,3)12-6-7-14(13(19)11-12)27-10-4-5-15(25)23-8-9-24-16(26)18(20,21)22/h6-7,11H,4-5,8-10H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide?
4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide has a molecular weight of 453.30 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide is sourced from PubChem (CID 108932581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).