methyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate

C14H18FNO2 — CID 176961281

IUPACmethyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate
SMILESC/C=C1/C(C(=O)OC)=CC=C(F)/C1=N\[C@@H](C)CC
InChIInChI=1S/C14H18FNO2/c1-5-9(3)16-13-10(6-2)11(14(17)18-4)7-8-12(13)15/h6-9H,5H2,1-4H3/b10-6-,16-13-/t9-/m0/s1
InChIKeyZICLQAXJHYMVAN-PVMUQRBASA-N
MW251.30 g/mol
LogP3.14
Rot. Bonds3

About methyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate

methyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate (PubChem CID 176961281) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is methyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate
PubChem CID176961281
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Namemethyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate
SMILESC/C=C1/C(C(=O)OC)=CC=C(F)/C1=N\[C@@H](C)CC
InChIInChI=1S/C14H18FNO2/c1-5-9(3)16-13-10(6-2)11(14(17)18-4)7-8-12(13)15/h6-9H,5H2,1-4H3/b10-6-,16-13-/t9-/m0/s1
InChIKeyZICLQAXJHYMVAN-PVMUQRBASA-N
XLogP3.14
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-fluoro-2H-indole-4-carboxylate
CID 129601468
methyl (2E)-2-ethylidene-3-(3-oxobutan-2-ylimino)pentanoate
CID 123265364
methyl 6-methyl-3-(oxomethylidene)-2-propyl-2H-pyridine-5-carboxylate
CID 145777978
methyl (2R)-2-methyl-2H-indole-4-carboxylate
CID 125421363
methyl (2S)-2-methyl-2H-indole-4-carboxylate
CID 125421364

Frequently Asked Questions

What is the IUPAC name of methyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate (CID 176961281) is methyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate is C/C=C1/C(C(=O)OC)=CC=C(F)/C1=N\[C@@H](C)CC.
What is the InChIKey of methyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is ZICLQAXJHYMVAN-PVMUQRBASA-N. The full InChI is InChI=1S/C14H18FNO2/c1-5-9(3)16-13-10(6-2)11(14(17)18-4)7-8-12(13)15/h6-9H,5H2,1-4H3/b10-6-,16-13-/t9-/m0/s1.
What are the key properties of methyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate?
methyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 251.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6Z)-5-[(2S)-butan-2-yl]imino-6-ethylidene-4-fluorocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 176961281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).