(3Z,5Z)-2-N-(2,2-difluoroethyl)hepta-1,3,5-triene-2,3,6-triamine

C9H15F2N3 — CID 144968356

IUPAC(3Z,5Z)-2-N-(2,2-difluoroethyl)hepta-1,3,5-triene-2,3,6-triamine
SMILESC=C(NCC(F)F)/C(N)=C/C=C(/C)N
InChIInChI=1S/C9H15F2N3/c1-6(12)3-4-8(13)7(2)14-5-9(10)11/h3-4,9,14H,2,5,12-13H2,1H3/b6-3-,8-4-
InChIKeyRYVKJSVHQQNCTK-IJXUMNLFSA-N
MW203.24 g/mol
LogP1.06
Rot. Bonds5

About (3Z,5Z)-2-N-(2,2-difluoroethyl)hepta-1,3,5-triene-2,3,6-triamine

(3Z,5Z)-2-N-(2,2-difluoroethyl)hepta-1,3,5-triene-2,3,6-triamine (PubChem CID 144968356) has the molecular formula C9H15F2N3 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3Z,5Z)-2-N-(2,2-difluoroethyl)hepta-1,3,5-triene-2,3,6-triamine.

Molecular Properties

Compound Name(3Z,5Z)-2-N-(2,2-difluoroethyl)hepta-1,3,5-triene-2,3,6-triamine
PubChem CID144968356
Molecular FormulaC9H15F2N3
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(3Z,5Z)-2-N-(2,2-difluoroethyl)hepta-1,3,5-triene-2,3,6-triamine
SMILESC=C(NCC(F)F)/C(N)=C/C=C(/C)N
InChIInChI=1S/C9H15F2N3/c1-6(12)3-4-8(13)7(2)14-5-9(10)11/h3-4,9,14H,2,5,12-13H2,1H3/b6-3-,8-4-
InChIKeyRYVKJSVHQQNCTK-IJXUMNLFSA-N
XLogP1.06
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-(2,2-difluoroethyl)prop-2-ene-1,2-diamine
CID 88529859
3-N,1-dimethyl-6-(trifluoromethyl)-2H-pyridine-3,4-diamine
CID 122640398
(2Z,4E,6E)-N-ethyl-8,8,8-trifluoro-7-methylocta-2,4,6-trien-4-amine
CID 126548953
(3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine
CID 126734944
1-cyclopropyl-3-N-methyl-6-(trifluoromethyl)-2H-pyridine-3,4-diamine
CID 129164639
N,1-dimethyl-6-(trifluoromethyl)-2H-pyridin-3-amine
CID 132064716
(3Z)-5-N-ethyl-3,4-difluorohexa-1,3,5-triene-2,5-diamine
CID 142348649
N'-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-N,N'-dimethylethane-1,2-diamine
CID 143191827
N'-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 143846292
(2E,4Z)-N-(2-fluoroethyl)hepta-2,4,6-trien-3-amine
CID 144877773
(3E)-5,5,5-trifluoro-4-methyl-N-propylpenta-1,3-dien-2-amine
CID 148260658
2-N-(2,2,2-trifluoroethyl)prop-2-ene-1,2-diamine
CID 148295755

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-2-N-(2,2-difluoroethyl)hepta-1,3,5-triene-2,3,6-triamine?
The IUPAC name of (3Z,5Z)-2-N-(2,2-difluoroethyl)hepta-1,3,5-triene-2,3,6-triamine (CID 144968356) is (3Z,5Z)-2-N-(2,2-difluoroethyl)hepta-1,3,5-triene-2,3,6-triamine.
What is the SMILES notation for (3Z,5Z)-2-N-(2,2-difluoroethyl)hepta-1,3,5-triene-2,3,6-triamine?
The canonical SMILES for (3Z,5Z)-2-N-(2,2-difluoroethyl)hepta-1,3,5-triene-2,3,6-triamine is C=C(NCC(F)F)/C(N)=C/C=C(/C)N.
What is the InChIKey of (3Z,5Z)-2-N-(2,2-difluoroethyl)hepta-1,3,5-triene-2,3,6-triamine?
The InChIKey is RYVKJSVHQQNCTK-IJXUMNLFSA-N. The full InChI is InChI=1S/C9H15F2N3/c1-6(12)3-4-8(13)7(2)14-5-9(10)11/h3-4,9,14H,2,5,12-13H2,1H3/b6-3-,8-4-.
What are the key properties of (3Z,5Z)-2-N-(2,2-difluoroethyl)hepta-1,3,5-triene-2,3,6-triamine?
(3Z,5Z)-2-N-(2,2-difluoroethyl)hepta-1,3,5-triene-2,3,6-triamine has a molecular weight of 203.24 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-2-N-(2,2-difluoroethyl)hepta-1,3,5-triene-2,3,6-triamine is sourced from PubChem (CID 144968356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).