3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one

C14H16F3NO — CID 57163483

IUPAC3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one
SMILESCC(/C=N/C(C)(C)C)C(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C14H16F3NO/c1-8(7-18-14(2,3)4)13(19)9-5-11(16)12(17)6-10(9)15/h5-8H,1-4H3/b18-7+
InChIKeyDEQRJDNEWZKTLP-CNHKJKLMSA-N
MW271.28 g/mol
LogP3.79
Rot. Bonds3

About 3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one

3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one (PubChem CID 57163483) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one
PubChem CID57163483
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one
SMILESCC(/C=N/C(C)(C)C)C(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C14H16F3NO/c1-8(7-18-14(2,3)4)13(19)9-5-11(16)12(17)6-10(9)15/h5-8H,1-4H3/b18-7+
InChIKeyDEQRJDNEWZKTLP-CNHKJKLMSA-N
XLogP3.79
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 53836236
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CID 54343569
CID 54343569
CID 54363212
CID 54363212
CID 54469918
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CID 54521145
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CID 56998488
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CID 57013963
CID 57013963

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one?
The IUPAC name of 3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one (CID 57163483) is 3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one.
What is the SMILES notation for 3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one?
The canonical SMILES for 3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one is CC(/C=N/C(C)(C)C)C(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of 3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one?
The InChIKey is DEQRJDNEWZKTLP-CNHKJKLMSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-8(7-18-14(2,3)4)13(19)9-5-11(16)12(17)6-10(9)15/h5-8H,1-4H3/b18-7+.
What are the key properties of 3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one?
3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one has a molecular weight of 271.28 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylimino-2-methyl-1-(2,4,5-trifluorophenyl)propan-1-one is sourced from PubChem (CID 57163483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).