1-fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine

C14H20FN3 — CID 134316493

IUPAC1-fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine
SMILESCCC(C1=CCC(n2ccnc2)C=C1)C(N)CF
InChIInChI=1S/C14H20FN3/c1-2-13(14(16)9-15)11-3-5-12(6-4-11)18-8-7-17-10-18/h3-5,7-8,10,12-14H,2,6,9,16H2,1H3
InChIKeyIAXZYYBKZNFPHS-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.63
Rot. Bonds5

About 1-fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine

1-fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine (PubChem CID 134316493) has the molecular formula C14H20FN3 and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine.

Molecular Properties

Compound Name1-fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine
PubChem CID134316493
Molecular FormulaC14H20FN3
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name1-fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine
SMILESCCC(C1=CCC(n2ccnc2)C=C1)C(N)CF
InChIInChI=1S/C14H20FN3/c1-2-13(14(16)9-15)11-3-5-12(6-4-11)18-8-7-17-10-18/h3-5,7-8,10,12-14H,2,6,9,16H2,1H3
InChIKeyIAXZYYBKZNFPHS-UHFFFAOYSA-N
XLogP2.63
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine?
The IUPAC name of 1-fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine (CID 134316493) is 1-fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine.
What is the SMILES notation for 1-fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine?
The canonical SMILES for 1-fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine is CCC(C1=CCC(n2ccnc2)C=C1)C(N)CF.
What is the InChIKey of 1-fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine?
The InChIKey is IAXZYYBKZNFPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3/c1-2-13(14(16)9-15)11-3-5-12(6-4-11)18-8-7-17-10-18/h3-5,7-8,10,12-14H,2,6,9,16H2,1H3.
What are the key properties of 1-fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine?
1-fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine has a molecular weight of 249.33 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine is sourced from PubChem (CID 134316493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).