N-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide

C15H18F3IN2O2 — CID 47085531

IUPACN-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCC(=O)Nc1cc(C(F)(F)F)ccc1I
InChIInChI=1S/C15H18F3IN2O2/c1-14(2,3)13(23)20-7-6-12(22)21-11-8-9(15(16,17)18)4-5-10(11)19/h4-5,8H,6-7H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyZSQUDNFHXNJUQN-UHFFFAOYSA-N
MW442.22 g/mol
LogP3.80
Rot. Bonds4

About N-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide

N-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide (PubChem CID 47085531) has the molecular formula C15H18F3IN2O2 and a molecular weight of 442.22 g/mol. Its IUPAC name is N-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
PubChem CID47085531
Molecular FormulaC15H18F3IN2O2
Molecular Weight442.22 g/mol
Exact Mass442.04
IUPAC NameN-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCC(=O)Nc1cc(C(F)(F)F)ccc1I
InChIInChI=1S/C15H18F3IN2O2/c1-14(2,3)13(23)20-7-6-12(22)21-11-8-9(15(16,17)18)4-5-10(11)19/h4-5,8H,6-7H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyZSQUDNFHXNJUQN-UHFFFAOYSA-N
XLogP3.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.22
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 33163919
N-[2-iodo-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)propanamide
CID 47085536
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
2,2-dimethyl-N-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]propanamide
CID 18155036
2,2-dimethyl-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide
CID 66475481
2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid
CID 79532254
N-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 33165211
3-amino-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119280151
4-hydroxy-N-[2-methyl-5-(trifluoromethyl)phenyl]butanamide
CID 79192569
N-[3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
CID 17154442
N-[2,4-bis(trifluoromethyl)phenyl]butanamide
CID 90927396
3-[3-(2,2-dimethylpropanoylamino)propanoylamino]thiophene-2-carboxylic acid
CID 43357944

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide (CID 47085531) is N-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCC(=O)Nc1cc(C(F)(F)F)ccc1I.
What is the InChIKey of N-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide?
The InChIKey is ZSQUDNFHXNJUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3IN2O2/c1-14(2,3)13(23)20-7-6-12(22)21-11-8-9(15(16,17)18)4-5-10(11)19/h4-5,8H,6-7H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of N-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide?
N-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide has a molecular weight of 442.22 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 47085531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).