2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine

C11H18FN3 — CID 143599143

IUPAC2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine
SMILESCNCCN(C)C1=CCC=C(N)C=C1F
InChIInChI=1S/C11H18FN3/c1-14-6-7-15(2)11-5-3-4-9(13)8-10(11)12/h4-5,8,14H,3,6-7,13H2,1-2H3
InChIKeyIUHQFQROKPDLNN-UHFFFAOYSA-N
MW211.28 g/mol
LogP1.12
Rot. Bonds4

About 2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine

2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine (PubChem CID 143599143) has the molecular formula C11H18FN3 and a molecular weight of 211.28 g/mol. Its IUPAC name is 2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine.

Molecular Properties

Compound Name2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine
PubChem CID143599143
Molecular FormulaC11H18FN3
Molecular Weight211.28 g/mol
Exact Mass211.15
IUPAC Name2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine
SMILESCNCCN(C)C1=CCC=C(N)C=C1F
InChIInChI=1S/C11H18FN3/c1-14-6-7-15(2)11-5-3-4-9(13)8-10(11)12/h4-5,8,14H,3,6-7,13H2,1-2H3
InChIKeyIUHQFQROKPDLNN-UHFFFAOYSA-N
XLogP1.12
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Fluorohexa-1,3-dien-3-yl)-3-methylpiperazine
CID 123503621
1-(6-Fluorocyclohepta-1,6-dien-1-yl)piperazine
CID 123623423
5-ethyl-1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-N,2-dimethyl-3H-pyrazol-4-amine
CID 134424280
(2Z,4Z)-2-fluoro-N-propan-2-ylhepta-2,4-dien-4-amine
CID 138463037
(3E)-3-fluoro-5-methyl-N-(3-methylbut-2-enyl)hexa-1,3,5-trien-2-amine
CID 142089087
N'-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine
CID 142349477
1-[(2Z,4E)-7,7,7-trifluorohepta-2,4-dien-4-yl]piperazine
CID 142862529
1-(5-Fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)piperazine
CID 142930825
(3E)-4-fluoro-2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienenitrile
CID 142959114
butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine
CID 143043422
N-ethyl-4-fluorocyclohepta-1,3,6-trien-1-amine
CID 143106834
N'-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-N,N'-dimethylethane-1,2-diamine
CID 143191827

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine?
The IUPAC name of 2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine (CID 143599143) is 2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine.
What is the SMILES notation for 2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine?
The canonical SMILES for 2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine is CNCCN(C)C1=CCC=C(N)C=C1F.
What is the InChIKey of 2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine?
The InChIKey is IUHQFQROKPDLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN3/c1-14-6-7-15(2)11-5-3-4-9(13)8-10(11)12/h4-5,8,14H,3,6-7,13H2,1-2H3.
What are the key properties of 2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine?
2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine has a molecular weight of 211.28 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-N-methyl-1-N-[2-(methylamino)ethyl]cyclohepta-2,4,7-triene-1,4-diamine is sourced from PubChem (CID 143599143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).