(Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-4-phenylbutan-2-imine

C17H14F5NO — CID 91752799

IUPAC(Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-4-phenylbutan-2-imine
SMILESC/C(CCc1ccccc1)=N/OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H14F5NO/c1-10(7-8-11-5-3-2-4-6-11)23-24-9-12-13(18)15(20)17(22)16(21)14(12)19/h2-6H,7-9H2,1H3/b23-10-
InChIKeyGMYACCNXCMIGHE-RMORIDSASA-N
MW343.30 g/mol
LogP4.91
Rot. Bonds6

About (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-4-phenylbutan-2-imine

(Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-4-phenylbutan-2-imine (PubChem CID 91752799) has the molecular formula C17H14F5NO and a molecular weight of 343.30 g/mol. Its IUPAC name is (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-4-phenylbutan-2-imine.

Molecular Properties

Compound Name(Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-4-phenylbutan-2-imine
PubChem CID91752799
Molecular FormulaC17H14F5NO
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name(Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-4-phenylbutan-2-imine
SMILESC/C(CCc1ccccc1)=N/OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H14F5NO/c1-10(7-8-11-5-3-2-4-6-11)23-24-9-12-13(18)15(20)17(22)16(21)14(12)19/h2-6H,7-9H2,1H3/b23-10-
InChIKeyGMYACCNXCMIGHE-RMORIDSASA-N
XLogP4.91
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-4-phenylbutan-2-imine?
The IUPAC name of (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-4-phenylbutan-2-imine (CID 91752799) is (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-4-phenylbutan-2-imine.
What is the SMILES notation for (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-4-phenylbutan-2-imine?
The canonical SMILES for (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-4-phenylbutan-2-imine is C/C(CCc1ccccc1)=N/OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-4-phenylbutan-2-imine?
The InChIKey is GMYACCNXCMIGHE-RMORIDSASA-N. The full InChI is InChI=1S/C17H14F5NO/c1-10(7-8-11-5-3-2-4-6-11)23-24-9-12-13(18)15(20)17(22)16(21)14(12)19/h2-6H,7-9H2,1H3/b23-10-.
What are the key properties of (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-4-phenylbutan-2-imine?
(Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-4-phenylbutan-2-imine has a molecular weight of 343.30 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]-4-phenylbutan-2-imine is sourced from PubChem (CID 91752799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).