(3R,4E)-3-N-(2,2-difluoroethyl)-4-ethenyl-3-N-propan-2-ylhexa-1,4-diene-2,3-diamine

C13H22F2N2 — CID 170727886

IUPAC(3R,4E)-3-N-(2,2-difluoroethyl)-4-ethenyl-3-N-propan-2-ylhexa-1,4-diene-2,3-diamine
SMILESC=C/C(=C\C)[C@H](C(=C)N)N(CC(F)F)C(C)C
InChIInChI=1S/C13H22F2N2/c1-6-11(7-2)13(10(5)16)17(9(3)4)8-12(14)15/h6-7,9,12-13H,1,5,8,16H2,2-4H3/b11-7+/t13-/m0/s1
InChIKeyLPFZNMYJNYXMGD-HJTPGIPUSA-N
MW244.33 g/mol
LogP2.94
Rot. Bonds7

About (3R,4E)-3-N-(2,2-difluoroethyl)-4-ethenyl-3-N-propan-2-ylhexa-1,4-diene-2,3-diamine

(3R,4E)-3-N-(2,2-difluoroethyl)-4-ethenyl-3-N-propan-2-ylhexa-1,4-diene-2,3-diamine (PubChem CID 170727886) has the molecular formula C13H22F2N2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (3R,4E)-3-N-(2,2-difluoroethyl)-4-ethenyl-3-N-propan-2-ylhexa-1,4-diene-2,3-diamine.

Molecular Properties

Compound Name(3R,4E)-3-N-(2,2-difluoroethyl)-4-ethenyl-3-N-propan-2-ylhexa-1,4-diene-2,3-diamine
PubChem CID170727886
Molecular FormulaC13H22F2N2
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(3R,4E)-3-N-(2,2-difluoroethyl)-4-ethenyl-3-N-propan-2-ylhexa-1,4-diene-2,3-diamine
SMILESC=C/C(=C\C)[C@H](C(=C)N)N(CC(F)F)C(C)C
InChIInChI=1S/C13H22F2N2/c1-6-11(7-2)13(10(5)16)17(9(3)4)8-12(14)15/h6-7,9,12-13H,1,5,8,16H2,2-4H3/b11-7+/t13-/m0/s1
InChIKeyLPFZNMYJNYXMGD-HJTPGIPUSA-N
XLogP2.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4E)-3-N-(2,2-difluoroethyl)-4-ethenyl-3-N-propan-2-ylhexa-1,4-diene-2,3-diamine?
The IUPAC name of (3R,4E)-3-N-(2,2-difluoroethyl)-4-ethenyl-3-N-propan-2-ylhexa-1,4-diene-2,3-diamine (CID 170727886) is (3R,4E)-3-N-(2,2-difluoroethyl)-4-ethenyl-3-N-propan-2-ylhexa-1,4-diene-2,3-diamine.
What is the SMILES notation for (3R,4E)-3-N-(2,2-difluoroethyl)-4-ethenyl-3-N-propan-2-ylhexa-1,4-diene-2,3-diamine?
The canonical SMILES for (3R,4E)-3-N-(2,2-difluoroethyl)-4-ethenyl-3-N-propan-2-ylhexa-1,4-diene-2,3-diamine is C=C/C(=C\C)[C@H](C(=C)N)N(CC(F)F)C(C)C.
What is the InChIKey of (3R,4E)-3-N-(2,2-difluoroethyl)-4-ethenyl-3-N-propan-2-ylhexa-1,4-diene-2,3-diamine?
The InChIKey is LPFZNMYJNYXMGD-HJTPGIPUSA-N. The full InChI is InChI=1S/C13H22F2N2/c1-6-11(7-2)13(10(5)16)17(9(3)4)8-12(14)15/h6-7,9,12-13H,1,5,8,16H2,2-4H3/b11-7+/t13-/m0/s1.
What are the key properties of (3R,4E)-3-N-(2,2-difluoroethyl)-4-ethenyl-3-N-propan-2-ylhexa-1,4-diene-2,3-diamine?
(3R,4E)-3-N-(2,2-difluoroethyl)-4-ethenyl-3-N-propan-2-ylhexa-1,4-diene-2,3-diamine has a molecular weight of 244.33 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-3-N-(2,2-difluoroethyl)-4-ethenyl-3-N-propan-2-ylhexa-1,4-diene-2,3-diamine is sourced from PubChem (CID 170727886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).