ethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile

C13H22FN3 — CID 154689469

IUPACethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile
SMILESCC.CNCCN(C)C1=C(F)C=C(C#N)CC1
InChIInChI=1S/C11H16FN3.C2H6/c1-14-5-6-15(2)11-4-3-9(8-13)7-10(11)12;1-2/h7,14H,3-6H2,1-2H3;1-2H3
InChIKeyYNTLJSRITBYLKO-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.59
Rot. Bonds4

About ethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile

ethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 154689469) has the molecular formula C13H22FN3 and a molecular weight of 239.34 g/mol. Its IUPAC name is ethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Nameethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile
PubChem CID154689469
Molecular FormulaC13H22FN3
Molecular Weight239.34 g/mol
Exact Mass239.18
IUPAC Nameethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile
SMILESCC.CNCCN(C)C1=C(F)C=C(C#N)CC1
InChIInChI=1S/C11H16FN3.C2H6/c1-14-5-6-15(2)11-4-3-9(8-13)7-10(11)12;1-2/h7,14H,3-6H2,1-2H3;1-2H3
InChIKeyYNTLJSRITBYLKO-UHFFFAOYSA-N
XLogP2.59
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of ethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile (CID 154689469) is ethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for ethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for ethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile is CC.CNCCN(C)C1=C(F)C=C(C#N)CC1.
What is the InChIKey of ethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is YNTLJSRITBYLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3.C2H6/c1-14-5-6-15(2)11-4-3-9(8-13)7-10(11)12;1-2/h7,14H,3-6H2,1-2H3;1-2H3.
What are the key properties of ethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile?
ethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 239.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluoro-4-[methyl-[2-(methylamino)ethyl]amino]cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 154689469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).