5-fluoro-1-heptan-3-ylcyclohexa-2,4-dien-1-amine

C13H22FN — CID 67598676

IUPAC5-fluoro-1-heptan-3-ylcyclohexa-2,4-dien-1-amine
SMILESCCCCC(CC)C1(N)C=CC=C(F)C1
InChIInChI=1S/C13H22FN/c1-3-5-7-11(4-2)13(15)9-6-8-12(14)10-13/h6,8-9,11H,3-5,7,10,15H2,1-2H3
InChIKeyUPEORKDJEDBCOB-UHFFFAOYSA-N
MW211.32 g/mol
LogP3.71
Rot. Bonds5

About 5-fluoro-1-heptan-3-ylcyclohexa-2,4-dien-1-amine

5-fluoro-1-heptan-3-ylcyclohexa-2,4-dien-1-amine (PubChem CID 67598676) has the molecular formula C13H22FN and a molecular weight of 211.32 g/mol. Its IUPAC name is 5-fluoro-1-heptan-3-ylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name5-fluoro-1-heptan-3-ylcyclohexa-2,4-dien-1-amine
PubChem CID67598676
Molecular FormulaC13H22FN
Molecular Weight211.32 g/mol
Exact Mass211.17
IUPAC Name5-fluoro-1-heptan-3-ylcyclohexa-2,4-dien-1-amine
SMILESCCCCC(CC)C1(N)C=CC=C(F)C1
InChIInChI=1S/C13H22FN/c1-3-5-7-11(4-2)13(15)9-6-8-12(14)10-13/h6,8-9,11H,3-5,7,10,15H2,1-2H3
InChIKeyUPEORKDJEDBCOB-UHFFFAOYSA-N
XLogP3.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-heptan-3-ylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 5-fluoro-1-heptan-3-ylcyclohexa-2,4-dien-1-amine (CID 67598676) is 5-fluoro-1-heptan-3-ylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 5-fluoro-1-heptan-3-ylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 5-fluoro-1-heptan-3-ylcyclohexa-2,4-dien-1-amine is CCCCC(CC)C1(N)C=CC=C(F)C1.
What is the InChIKey of 5-fluoro-1-heptan-3-ylcyclohexa-2,4-dien-1-amine?
The InChIKey is UPEORKDJEDBCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN/c1-3-5-7-11(4-2)13(15)9-6-8-12(14)10-13/h6,8-9,11H,3-5,7,10,15H2,1-2H3.
What are the key properties of 5-fluoro-1-heptan-3-ylcyclohexa-2,4-dien-1-amine?
5-fluoro-1-heptan-3-ylcyclohexa-2,4-dien-1-amine has a molecular weight of 211.32 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-heptan-3-ylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 67598676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).