4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine

C12H19FN2O — CID 146298722

IUPAC4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine
SMILESC=C(CCCOC)NC1=CC(N)=C(F)CC1
InChIInChI=1S/C12H19FN2O/c1-9(4-3-7-16-2)15-10-5-6-11(13)12(14)8-10/h8,15H,1,3-7,14H2,2H3
InChIKeyAFGMEHKCMMMUCJ-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.33
Rot. Bonds6

About 4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine

4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine (PubChem CID 146298722) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is 4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine
PubChem CID146298722
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC Name4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine
SMILESC=C(CCCOC)NC1=CC(N)=C(F)CC1
InChIInChI=1S/C12H19FN2O/c1-9(4-3-7-16-2)15-10-5-6-11(13)12(14)8-10/h8,15H,1,3-7,14H2,2H3
InChIKeyAFGMEHKCMMMUCJ-UHFFFAOYSA-N
XLogP2.33
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine?
The IUPAC name of 4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine (CID 146298722) is 4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine.
What is the SMILES notation for 4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine?
The canonical SMILES for 4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine is C=C(CCCOC)NC1=CC(N)=C(F)CC1.
What is the InChIKey of 4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine?
The InChIKey is AFGMEHKCMMMUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-9(4-3-7-16-2)15-10-5-6-11(13)12(14)8-10/h8,15H,1,3-7,14H2,2H3.
What are the key properties of 4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine?
4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine has a molecular weight of 226.29 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine is sourced from PubChem (CID 146298722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).