N-[(4Z,6E)-12-fluoro-9-methylidene-6-propyldodeca-4,6-dien-5-yl]-N'-methylmethanimidamide

C18H31FN2 — CID 174078585

IUPACN-[(4Z,6E)-12-fluoro-9-methylidene-6-propyldodeca-4,6-dien-5-yl]-N'-methylmethanimidamide
SMILESC=C(C/C=C(CCC)/C(=C/CCC)N/C=N/C)CCCF
InChIInChI=1S/C18H31FN2/c1-5-7-11-18(21-15-20-4)17(9-6-2)13-12-16(3)10-8-14-19/h11,13,15H,3,5-10,12,14H2,1-2,4H3,(H,20,21)/b17-13+,18-11-
InChIKeyVRQOYYZRJRHWTM-UBIHXLPUSA-N
MW294.46 g/mol
LogP5.34
Rot. Bonds12

About N-[(4Z,6E)-12-fluoro-9-methylidene-6-propyldodeca-4,6-dien-5-yl]-N'-methylmethanimidamide

N-[(4Z,6E)-12-fluoro-9-methylidene-6-propyldodeca-4,6-dien-5-yl]-N'-methylmethanimidamide (PubChem CID 174078585) has the molecular formula C18H31FN2 and a molecular weight of 294.46 g/mol. Its IUPAC name is N-[(4Z,6E)-12-fluoro-9-methylidene-6-propyldodeca-4,6-dien-5-yl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[(4Z,6E)-12-fluoro-9-methylidene-6-propyldodeca-4,6-dien-5-yl]-N'-methylmethanimidamide
PubChem CID174078585
Molecular FormulaC18H31FN2
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC NameN-[(4Z,6E)-12-fluoro-9-methylidene-6-propyldodeca-4,6-dien-5-yl]-N'-methylmethanimidamide
SMILESC=C(C/C=C(CCC)/C(=C/CCC)N/C=N/C)CCCF
InChIInChI=1S/C18H31FN2/c1-5-7-11-18(21-15-20-4)17(9-6-2)13-12-16(3)10-8-14-19/h11,13,15H,3,5-10,12,14H2,1-2,4H3,(H,20,21)/b17-13+,18-11-
InChIKeyVRQOYYZRJRHWTM-UBIHXLPUSA-N
XLogP5.34
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4Z,6E)-12-fluoro-9-methylidene-6-propyldodeca-4,6-dien-5-yl]-N'-methylmethanimidamide?
The IUPAC name of N-[(4Z,6E)-12-fluoro-9-methylidene-6-propyldodeca-4,6-dien-5-yl]-N'-methylmethanimidamide (CID 174078585) is N-[(4Z,6E)-12-fluoro-9-methylidene-6-propyldodeca-4,6-dien-5-yl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[(4Z,6E)-12-fluoro-9-methylidene-6-propyldodeca-4,6-dien-5-yl]-N'-methylmethanimidamide?
The canonical SMILES for N-[(4Z,6E)-12-fluoro-9-methylidene-6-propyldodeca-4,6-dien-5-yl]-N'-methylmethanimidamide is C=C(C/C=C(CCC)/C(=C/CCC)N/C=N/C)CCCF.
What is the InChIKey of N-[(4Z,6E)-12-fluoro-9-methylidene-6-propyldodeca-4,6-dien-5-yl]-N'-methylmethanimidamide?
The InChIKey is VRQOYYZRJRHWTM-UBIHXLPUSA-N. The full InChI is InChI=1S/C18H31FN2/c1-5-7-11-18(21-15-20-4)17(9-6-2)13-12-16(3)10-8-14-19/h11,13,15H,3,5-10,12,14H2,1-2,4H3,(H,20,21)/b17-13+,18-11-.
What are the key properties of N-[(4Z,6E)-12-fluoro-9-methylidene-6-propyldodeca-4,6-dien-5-yl]-N'-methylmethanimidamide?
N-[(4Z,6E)-12-fluoro-9-methylidene-6-propyldodeca-4,6-dien-5-yl]-N'-methylmethanimidamide has a molecular weight of 294.46 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z,6E)-12-fluoro-9-methylidene-6-propyldodeca-4,6-dien-5-yl]-N'-methylmethanimidamide is sourced from PubChem (CID 174078585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).