1-N-(2-aminobutyl)-4-fluoro-3-[(Z)-prop-1-enyl]cyclohexa-2,6-diene-1,2-diamine

C13H22FN3 — CID 143686560

IUPAC1-N-(2-aminobutyl)-4-fluoro-3-[(Z)-prop-1-enyl]cyclohexa-2,6-diene-1,2-diamine
SMILESC/C=C\C1=C(N)C(NCC(N)CC)=CCC1F
InChIInChI=1S/C13H22FN3/c1-3-5-10-11(14)6-7-12(13(10)16)17-8-9(15)4-2/h3,5,7,9,11,17H,4,6,8,15-16H2,1-2H3/b5-3-
InChIKeyUPHKJTHIRBUZGU-HYXAFXHYSA-N
MW239.34 g/mol
LogP1.73
Rot. Bonds5

About 1-N-(2-aminobutyl)-4-fluoro-3-[(Z)-prop-1-enyl]cyclohexa-2,6-diene-1,2-diamine

1-N-(2-aminobutyl)-4-fluoro-3-[(Z)-prop-1-enyl]cyclohexa-2,6-diene-1,2-diamine (PubChem CID 143686560) has the molecular formula C13H22FN3 and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-N-(2-aminobutyl)-4-fluoro-3-[(Z)-prop-1-enyl]cyclohexa-2,6-diene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-aminobutyl)-4-fluoro-3-[(Z)-prop-1-enyl]cyclohexa-2,6-diene-1,2-diamine
PubChem CID143686560
Molecular FormulaC13H22FN3
Molecular Weight239.34 g/mol
Exact Mass239.18
IUPAC Name1-N-(2-aminobutyl)-4-fluoro-3-[(Z)-prop-1-enyl]cyclohexa-2,6-diene-1,2-diamine
SMILESC/C=C\C1=C(N)C(NCC(N)CC)=CCC1F
InChIInChI=1S/C13H22FN3/c1-3-5-10-11(14)6-7-12(13(10)16)17-8-9(15)4-2/h3,5,7,9,11,17H,4,6,8,15-16H2,1-2H3/b5-3-
InChIKeyUPHKJTHIRBUZGU-HYXAFXHYSA-N
XLogP1.73
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminobutyl)-4-fluoro-3-[(Z)-prop-1-enyl]cyclohexa-2,6-diene-1,2-diamine?
The IUPAC name of 1-N-(2-aminobutyl)-4-fluoro-3-[(Z)-prop-1-enyl]cyclohexa-2,6-diene-1,2-diamine (CID 143686560) is 1-N-(2-aminobutyl)-4-fluoro-3-[(Z)-prop-1-enyl]cyclohexa-2,6-diene-1,2-diamine.
What is the SMILES notation for 1-N-(2-aminobutyl)-4-fluoro-3-[(Z)-prop-1-enyl]cyclohexa-2,6-diene-1,2-diamine?
The canonical SMILES for 1-N-(2-aminobutyl)-4-fluoro-3-[(Z)-prop-1-enyl]cyclohexa-2,6-diene-1,2-diamine is C/C=C\C1=C(N)C(NCC(N)CC)=CCC1F.
What is the InChIKey of 1-N-(2-aminobutyl)-4-fluoro-3-[(Z)-prop-1-enyl]cyclohexa-2,6-diene-1,2-diamine?
The InChIKey is UPHKJTHIRBUZGU-HYXAFXHYSA-N. The full InChI is InChI=1S/C13H22FN3/c1-3-5-10-11(14)6-7-12(13(10)16)17-8-9(15)4-2/h3,5,7,9,11,17H,4,6,8,15-16H2,1-2H3/b5-3-.
What are the key properties of 1-N-(2-aminobutyl)-4-fluoro-3-[(Z)-prop-1-enyl]cyclohexa-2,6-diene-1,2-diamine?
1-N-(2-aminobutyl)-4-fluoro-3-[(Z)-prop-1-enyl]cyclohexa-2,6-diene-1,2-diamine has a molecular weight of 239.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-aminobutyl)-4-fluoro-3-[(Z)-prop-1-enyl]cyclohexa-2,6-diene-1,2-diamine is sourced from PubChem (CID 143686560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).