N-[(1Z,3Z)-3-(1-amino-1-fluoroethyl)hepta-1,3-dienyl]-N'-methylethanimidamide

C12H22FN3 — CID 177357033

IUPACN-[(1Z,3Z)-3-(1-amino-1-fluoroethyl)hepta-1,3-dienyl]-N'-methylethanimidamide
SMILESCCC/C=C(/C=C\N/C(C)=N/C)C(C)(N)F
InChIInChI=1S/C12H22FN3/c1-5-6-7-11(12(3,13)14)8-9-16-10(2)15-4/h7-9H,5-6,14H2,1-4H3,(H,15,16)/b9-8-,11-7-
InChIKeyRVXGANLFACWJPY-VVPOTFPNSA-N
MW227.33 g/mol
LogP2.51
Rot. Bonds5

About N-[(1Z,3Z)-3-(1-amino-1-fluoroethyl)hepta-1,3-dienyl]-N'-methylethanimidamide

N-[(1Z,3Z)-3-(1-amino-1-fluoroethyl)hepta-1,3-dienyl]-N'-methylethanimidamide (PubChem CID 177357033) has the molecular formula C12H22FN3 and a molecular weight of 227.33 g/mol. Its IUPAC name is N-[(1Z,3Z)-3-(1-amino-1-fluoroethyl)hepta-1,3-dienyl]-N'-methylethanimidamide.

Molecular Properties

Compound NameN-[(1Z,3Z)-3-(1-amino-1-fluoroethyl)hepta-1,3-dienyl]-N'-methylethanimidamide
PubChem CID177357033
Molecular FormulaC12H22FN3
Molecular Weight227.33 g/mol
Exact Mass227.18
IUPAC NameN-[(1Z,3Z)-3-(1-amino-1-fluoroethyl)hepta-1,3-dienyl]-N'-methylethanimidamide
SMILESCCC/C=C(/C=C\N/C(C)=N/C)C(C)(N)F
InChIInChI=1S/C12H22FN3/c1-5-6-7-11(12(3,13)14)8-9-16-10(2)15-4/h7-9H,5-6,14H2,1-4H3,(H,15,16)/b9-8-,11-7-
InChIKeyRVXGANLFACWJPY-VVPOTFPNSA-N
XLogP2.51
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-[(1E,3Z)-1-[[(1E)-2-fluorobuta-1,3-dienyl]amino]-1-(methylamino)hexa-1,3-dien-2-yl]ethanimidamide
CID 126746813
N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-propan-2-ylethanimidamide
CID 126756110
(1Z,3Z)-5-N-methyl-1-[2-(trifluoromethyl)-1,4-dihydropyrimidin-5-yl]hexa-1,3-diene-1,5-diamine
CID 146489722
(Z)-N-[(E)-but-1-enyl]-N'-[(2E,3Z)-2-ethylidene-5-(trifluoromethyl)hepta-3,5-dienyl]but-2-enimidamide
CID 146646548
2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine
CID 154981699
N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide
CID 166882820
N'-cyclohexa-2,4-dien-1-yl-N-ethenylethanimidamide
CID 91616301
(Z)-N-[(1E)-buta-1,3-dienyl]-N'-methyl-5-(methylamino)hex-2-enimidamide
CID 129302968
N-ethenyl-N'-[(1Z,3E)-2-ethyl-3-methylhexa-1,3,5-trienyl]ethanimidamide
CID 132170857
N-ethenyl-N'-[(1Z,3E)-3-methyl-4-propan-2-ylhexa-1,3,5-trienyl]ethanimidamide
CID 134214378
N'-[(1Z,3E)-2,3-dimethylhexa-1,3,5-trienyl]-N-ethenylethanimidamide
CID 134214435
N'-[(E,3Z)-1-amino-3-(6-aminocyclohexa-2,4-dien-1-ylidene)but-1-en-2-yl]-2-(methylamino)ethanimidamide
CID 138461714

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3Z)-3-(1-amino-1-fluoroethyl)hepta-1,3-dienyl]-N'-methylethanimidamide?
The IUPAC name of N-[(1Z,3Z)-3-(1-amino-1-fluoroethyl)hepta-1,3-dienyl]-N'-methylethanimidamide (CID 177357033) is N-[(1Z,3Z)-3-(1-amino-1-fluoroethyl)hepta-1,3-dienyl]-N'-methylethanimidamide.
What is the SMILES notation for N-[(1Z,3Z)-3-(1-amino-1-fluoroethyl)hepta-1,3-dienyl]-N'-methylethanimidamide?
The canonical SMILES for N-[(1Z,3Z)-3-(1-amino-1-fluoroethyl)hepta-1,3-dienyl]-N'-methylethanimidamide is CCC/C=C(/C=C\N/C(C)=N/C)C(C)(N)F.
What is the InChIKey of N-[(1Z,3Z)-3-(1-amino-1-fluoroethyl)hepta-1,3-dienyl]-N'-methylethanimidamide?
The InChIKey is RVXGANLFACWJPY-VVPOTFPNSA-N. The full InChI is InChI=1S/C12H22FN3/c1-5-6-7-11(12(3,13)14)8-9-16-10(2)15-4/h7-9H,5-6,14H2,1-4H3,(H,15,16)/b9-8-,11-7-.
What are the key properties of N-[(1Z,3Z)-3-(1-amino-1-fluoroethyl)hepta-1,3-dienyl]-N'-methylethanimidamide?
N-[(1Z,3Z)-3-(1-amino-1-fluoroethyl)hepta-1,3-dienyl]-N'-methylethanimidamide has a molecular weight of 227.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3Z)-3-(1-amino-1-fluoroethyl)hepta-1,3-dienyl]-N'-methylethanimidamide is sourced from PubChem (CID 177357033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).