N-[(Z,1Z)-1-fluoro-1-[4-fluoro-3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-en-3-yl]methanimine

C18H25F2N3 — CID 167205654

IUPACN-[(Z,1Z)-1-fluoro-1-[4-fluoro-3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-en-3-yl]methanimine
SMILESC=N/C(=C\C(F)=C1\C=C(CN2CCNCC2)C(F)=CC1)C(C)C
InChIInChI=1S/C18H25F2N3/c1-13(2)18(21-3)11-17(20)14-4-5-16(19)15(10-14)12-23-8-6-22-7-9-23/h5,10-11,13,22H,3-4,6-9,12H2,1-2H3/b17-14-,18-11-
InChIKeyRVGZQUDFIMMYMT-CXCZSALOSA-N
MW321.42 g/mol
LogP3.54
Rot. Bonds5

About N-[(Z,1Z)-1-fluoro-1-[4-fluoro-3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-en-3-yl]methanimine

N-[(Z,1Z)-1-fluoro-1-[4-fluoro-3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-en-3-yl]methanimine (PubChem CID 167205654) has the molecular formula C18H25F2N3 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-[(Z,1Z)-1-fluoro-1-[4-fluoro-3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-en-3-yl]methanimine.

Molecular Properties

Compound NameN-[(Z,1Z)-1-fluoro-1-[4-fluoro-3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-en-3-yl]methanimine
PubChem CID167205654
Molecular FormulaC18H25F2N3
Molecular Weight321.42 g/mol
Exact Mass321.20
IUPAC NameN-[(Z,1Z)-1-fluoro-1-[4-fluoro-3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-en-3-yl]methanimine
SMILESC=N/C(=C\C(F)=C1\C=C(CN2CCNCC2)C(F)=CC1)C(C)C
InChIInChI=1S/C18H25F2N3/c1-13(2)18(21-3)11-17(20)14-4-5-16(19)15(10-14)12-23-8-6-22-7-9-23/h5,10-11,13,22H,3-4,6-9,12H2,1-2H3/b17-14-,18-11-
InChIKeyRVGZQUDFIMMYMT-CXCZSALOSA-N
XLogP3.54
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z,1Z)-1-fluoro-1-[4-fluoro-3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-en-3-yl]methanimine?
The IUPAC name of N-[(Z,1Z)-1-fluoro-1-[4-fluoro-3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-en-3-yl]methanimine (CID 167205654) is N-[(Z,1Z)-1-fluoro-1-[4-fluoro-3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-en-3-yl]methanimine.
What is the SMILES notation for N-[(Z,1Z)-1-fluoro-1-[4-fluoro-3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-en-3-yl]methanimine?
The canonical SMILES for N-[(Z,1Z)-1-fluoro-1-[4-fluoro-3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-en-3-yl]methanimine is C=N/C(=C\C(F)=C1\C=C(CN2CCNCC2)C(F)=CC1)C(C)C.
What is the InChIKey of N-[(Z,1Z)-1-fluoro-1-[4-fluoro-3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-en-3-yl]methanimine?
The InChIKey is RVGZQUDFIMMYMT-CXCZSALOSA-N. The full InChI is InChI=1S/C18H25F2N3/c1-13(2)18(21-3)11-17(20)14-4-5-16(19)15(10-14)12-23-8-6-22-7-9-23/h5,10-11,13,22H,3-4,6-9,12H2,1-2H3/b17-14-,18-11-.
What are the key properties of N-[(Z,1Z)-1-fluoro-1-[4-fluoro-3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-en-3-yl]methanimine?
N-[(Z,1Z)-1-fluoro-1-[4-fluoro-3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-en-3-yl]methanimine has a molecular weight of 321.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,1Z)-1-fluoro-1-[4-fluoro-3-(piperazin-1-ylmethyl)cyclohexa-2,4-dien-1-ylidene]-4-methylpent-2-en-3-yl]methanimine is sourced from PubChem (CID 167205654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).