1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one

C17H22F3NO4 — CID 143432114

IUPAC1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one
SMILES[H]/N=C(\C(=O)C(F)(F)F)C(C)Cc1cc(OC)c(CCCO)cc1OC
InChIInChI=1S/C17H22F3NO4/c1-10(15(21)16(23)17(18,19)20)7-12-9-13(24-2)11(5-4-6-22)8-14(12)25-3/h8-10,21-22H,4-7H2,1-3H3/b21-15-
InChIKeyGZOCYHXRQZVNOJ-QNGOZBTKSA-N
MW361.36 g/mol
LogP2.96
Rot. Bonds9

About 1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one

1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one (PubChem CID 143432114) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one
PubChem CID143432114
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one
SMILES[H]/N=C(\C(=O)C(F)(F)F)C(C)Cc1cc(OC)c(CCCO)cc1OC
InChIInChI=1S/C17H22F3NO4/c1-10(15(21)16(23)17(18,19)20)7-12-9-13(24-2)11(5-4-6-22)8-14(12)25-3/h8-10,21-22H,4-7H2,1-3H3/b21-15-
InChIKeyGZOCYHXRQZVNOJ-QNGOZBTKSA-N
XLogP2.96
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one?
The IUPAC name of 1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one (CID 143432114) is 1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one is [H]/N=C(\C(=O)C(F)(F)F)C(C)Cc1cc(OC)c(CCCO)cc1OC.
What is the InChIKey of 1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one?
The InChIKey is GZOCYHXRQZVNOJ-QNGOZBTKSA-N. The full InChI is InChI=1S/C17H22F3NO4/c1-10(15(21)16(23)17(18,19)20)7-12-9-13(24-2)11(5-4-6-22)8-14(12)25-3/h8-10,21-22H,4-7H2,1-3H3/b21-15-.
What are the key properties of 1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one?
1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one has a molecular weight of 361.36 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one is sourced from PubChem (CID 143432114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).