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

C9H14FN3 — CID 145318050

IUPAC2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine
SMILESCC1=CC(N)=C(N(C)N)CC=C1F
InChIInChI=1S/C9H14FN3/c1-6-5-8(11)9(13(2)12)4-3-7(6)10/h3,5H,4,11-12H2,1-2H3
InChIKeyQKPGCKLCJQVUNE-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.17
Rot. Bonds1

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

2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine (PubChem CID 145318050) has the molecular formula C9H14FN3 and a molecular weight of 183.23 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine
PubChem CID145318050
Molecular FormulaC9H14FN3
Molecular Weight183.23 g/mol
Exact Mass183.12
IUPAC Name2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine
SMILESCC1=CC(N)=C(N(C)N)CC=C1F
InChIInChI=1S/C9H14FN3/c1-6-5-8(11)9(13(2)12)4-3-7(6)10/h3,5H,4,11-12H2,1-2H3
InChIKeyQKPGCKLCJQVUNE-UHFFFAOYSA-N
XLogP1.17
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E,5E)-5-fluoro-4-methylocta-3,5-dien-3-yl]-1-methylhydrazine
CID 135190259
2-[Amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine
CID 145318039
5-fluoro-1-N,4-dimethylcyclohepta-1,3,5-triene-1,2-diamine
CID 145318181
(3Z)-4-[amino(methyl)amino]-2,5-dimethylhexa-1,3,5-trien-3-amine
CID 143987367
2-[Amino(tert-butyl)amino]-4-(fluoromethyl)-5-methylcyclohepta-1,3,5-trien-1-amine;ethene
CID 145318038
2-[Amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine;ethene
CID 145318049

Frequently Asked Questions

What is the IUPAC name of 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine (CID 145318050) is 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine is 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?
The InChIKey is QKPGCKLCJQVUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3/c1-6-5-8(11)9(13(2)12)4-3-7(6)10/h3,5H,4,11-12H2,1-2H3.
What are the key properties of 2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine?
2-[amino(methyl)amino]-5-fluoro-6-methylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 183.23 g/mol, XLogP of 1.17, 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 is sourced from PubChem (CID 145318050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).