(Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one

C13H12ClF3N2O2 — CID 145267106

IUPAC(Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one
SMILES[H]/N=C(\C(=O)/C=C(\NC)C(F)(F)F)c1ccc(Cl)c(CO)c1
InChIInChI=1S/C13H12ClF3N2O2/c1-19-11(13(15,16)17)5-10(21)12(18)7-2-3-9(14)8(4-7)6-20/h2-5,18-20H,6H2,1H3/b11-5-,18-12-
InChIKeyXTUKEVKFQHXQFH-TYFMVDEGSA-N
MW320.70 g/mol
LogP2.43
Rot. Bonds5

About (Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one

(Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one (PubChem CID 145267106) has the molecular formula C13H12ClF3N2O2 and a molecular weight of 320.70 g/mol. Its IUPAC name is (Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one
PubChem CID145267106
Molecular FormulaC13H12ClF3N2O2
Molecular Weight320.70 g/mol
Exact Mass320.05
IUPAC Name(Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one
SMILES[H]/N=C(\C(=O)/C=C(\NC)C(F)(F)F)c1ccc(Cl)c(CO)c1
InChIInChI=1S/C13H12ClF3N2O2/c1-19-11(13(15,16)17)5-10(21)12(18)7-2-3-9(14)8(4-7)6-20/h2-5,18-20H,6H2,1H3/b11-5-,18-12-
InChIKeyXTUKEVKFQHXQFH-TYFMVDEGSA-N
XLogP2.43
TPSA73.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one?
The IUPAC name of (Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one (CID 145267106) is (Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one.
What is the SMILES notation for (Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one?
The canonical SMILES for (Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one is [H]/N=C(\C(=O)/C=C(\NC)C(F)(F)F)c1ccc(Cl)c(CO)c1.
What is the InChIKey of (Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one?
The InChIKey is XTUKEVKFQHXQFH-TYFMVDEGSA-N. The full InChI is InChI=1S/C13H12ClF3N2O2/c1-19-11(13(15,16)17)5-10(21)12(18)7-2-3-9(14)8(4-7)6-20/h2-5,18-20H,6H2,1H3/b11-5-,18-12-.
What are the key properties of (Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one?
(Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one has a molecular weight of 320.70 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-chloro-3-(hydroxymethyl)phenyl]-5,5,5-trifluoro-1-imino-4-(methylamino)pent-3-en-2-one is sourced from PubChem (CID 145267106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).