4-[4-(1,1-difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine

C16H23F2N3 — CID 162569566

IUPAC4-[4-(1,1-difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine
SMILESC=CCC(F)(F)C1=CC=C(/N=C(/C=C(N)CN)CC)CC1
InChIInChI=1S/C16H23F2N3/c1-3-9-16(17,18)12-5-7-15(8-6-12)21-14(4-2)10-13(20)11-19/h3,5,7,10H,1,4,6,8-9,11,19-20H2,2H3/b13-10?,21-14+
InChIKeyDSYXLLXURCQTKZ-NEQPNUDBSA-N
MW295.38 g/mol
LogP3.45
Rot. Bonds7

About 4-[4-(1,1-difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine

4-[4-(1,1-difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine (PubChem CID 162569566) has the molecular formula C16H23F2N3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-[4-(1,1-difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine.

Molecular Properties

Compound Name4-[4-(1,1-difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine
PubChem CID162569566
Molecular FormulaC16H23F2N3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name4-[4-(1,1-difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine
SMILESC=CCC(F)(F)C1=CC=C(/N=C(/C=C(N)CN)CC)CC1
InChIInChI=1S/C16H23F2N3/c1-3-9-16(17,18)12-5-7-15(8-6-12)21-14(4-2)10-13(20)11-19/h3,5,7,10H,1,4,6,8-9,11,19-20H2,2H3/b13-10?,21-14+
InChIKeyDSYXLLXURCQTKZ-NEQPNUDBSA-N
XLogP3.45
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1-difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine?
The IUPAC name of 4-[4-(1,1-difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine (CID 162569566) is 4-[4-(1,1-difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine.
What is the SMILES notation for 4-[4-(1,1-difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine?
The canonical SMILES for 4-[4-(1,1-difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine is C=CCC(F)(F)C1=CC=C(/N=C(/C=C(N)CN)CC)CC1.
What is the InChIKey of 4-[4-(1,1-difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine?
The InChIKey is DSYXLLXURCQTKZ-NEQPNUDBSA-N. The full InChI is InChI=1S/C16H23F2N3/c1-3-9-16(17,18)12-5-7-15(8-6-12)21-14(4-2)10-13(20)11-19/h3,5,7,10H,1,4,6,8-9,11,19-20H2,2H3/b13-10?,21-14+.
What are the key properties of 4-[4-(1,1-difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine?
4-[4-(1,1-difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine has a molecular weight of 295.38 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1-difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine is sourced from PubChem (CID 162569566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).