2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene

C11H18FN3 — CID 145318049

IUPAC2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene
SMILESC=C.CC1=CC(N)=C(N(C)N)CC=C1F
InChIInChI=1S/C9H14FN3.C2H4/c1-6-5-8(11)9(13(2)12)4-3-7(6)10;1-2/h3,5H,4,11-12H2,1-2H3;1-2H2
InChIKeyPZUJFJFPTOSBGU-UHFFFAOYSA-N
MW211.28 g/mol
LogP1.97
Rot. Bonds1

About 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene

2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene (PubChem CID 145318049) has the molecular formula C11H18FN3 and a molecular weight of 211.28 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene.

Molecular Properties

Compound Name2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene
PubChem CID145318049
Molecular FormulaC11H18FN3
Molecular Weight211.28 g/mol
Exact Mass211.15
IUPAC Name2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene
SMILESC=C.CC1=CC(N)=C(N(C)N)CC=C1F
InChIInChI=1S/C9H14FN3.C2H4/c1-6-5-8(11)9(13(2)12)4-3-7(6)10;1-2/h3,5H,4,11-12H2,1-2H3;1-2H2
InChIKeyPZUJFJFPTOSBGU-UHFFFAOYSA-N
XLogP1.97
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-Fluorocyclohepta-1,3,6-trien-1-yl)-1-(3-methylhexa-2,4-dien-2-yl)hydrazine
CID 123829658
1-[(3E,5E)-5-fluoro-4-methylocta-3,5-dien-3-yl]-1-methylhydrazine
CID 135190259
1-[(2E,5E,7Z)-3-fluoro-6-[(E)-2-fluorobut-1-enyl]-4-methylidene-7-[(Z)-prop-1-enyl]deca-2,5,7-trien-5-yl]-1-methylhydrazine
CID 173845467
3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole;ethane
CID 178136820
2-[Amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine
CID 145318039
2-[Amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine
CID 145318050
3,4-dimethyl-5-[(1E,3Z)-2-(trifluoromethyl)hexa-1,3-dienyl]-1,2-dihydrotriazole
CID 178136821
1-Ethyl-2,3,4,8-tetrahydro-1,2-benzodiazepine
CID 70003260
6-[(1Z)-buta-1,3-dienyl]-2,5-dimethyl-3,4-dihydro-1H-pyridazine
CID 89518303
1-methyl-1-[(3E,5Z)-7-methylocta-3,5,7-trien-4-yl]hydrazine
CID 129065984
(2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine
CID 138535091
2-[Amino(propan-2-yl)amino]-4-methylcyclohepta-1,3,6-trien-1-amine
CID 143217239

Frequently Asked Questions

What is the IUPAC name of 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene?
The IUPAC name of 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene (CID 145318049) is 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene.
What is the SMILES notation for 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene?
The canonical SMILES for 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene is C=C.CC1=CC(N)=C(N(C)N)CC=C1F.
What is the InChIKey of 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene?
The InChIKey is PZUJFJFPTOSBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3.C2H4/c1-6-5-8(11)9(13(2)12)4-3-7(6)10;1-2/h3,5H,4,11-12H2,1-2H3;1-2H2.
What are the key properties of 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene?
2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene has a molecular weight of 211.28 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene is sourced from PubChem (CID 145318049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).