N-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine

C17H25F2N3 — CID 134189006

IUPACN-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine
SMILESC=C(NCCNCC(F)F)C(=C(C)C)N1C=CC=C(C)C1=C
InChIInChI=1S/C17H25F2N3/c1-12(2)17(22-10-6-7-13(3)15(22)5)14(4)21-9-8-20-11-16(18)19/h6-7,10,16,20-21H,4-5,8-9,11H2,1-3H3
InChIKeyYPJBFYCFGKTMCT-UHFFFAOYSA-N
MW309.40 g/mol
LogP3.53
Rot. Bonds8

About N-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine

N-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine (PubChem CID 134189006) has the molecular formula C17H25F2N3 and a molecular weight of 309.40 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine
PubChem CID134189006
Molecular FormulaC17H25F2N3
Molecular Weight309.40 g/mol
Exact Mass309.20
IUPAC NameN-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine
SMILESC=C(NCCNCC(F)F)C(=C(C)C)N1C=CC=C(C)C1=C
InChIInChI=1S/C17H25F2N3/c1-12(2)17(22-10-6-7-13(3)15(22)5)14(4)21-9-8-20-11-16(18)19/h6-7,10,16,20-21H,4-5,8-9,11H2,1-3H3
InChIKeyYPJBFYCFGKTMCT-UHFFFAOYSA-N
XLogP3.53
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine?
The IUPAC name of N-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine (CID 134189006) is N-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine?
The canonical SMILES for N-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine is C=C(NCCNCC(F)F)C(=C(C)C)N1C=CC=C(C)C1=C.
What is the InChIKey of N-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine?
The InChIKey is YPJBFYCFGKTMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3/c1-12(2)17(22-10-6-7-13(3)15(22)5)14(4)21-9-8-20-11-16(18)19/h6-7,10,16,20-21H,4-5,8-9,11H2,1-3H3.
What are the key properties of N-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine?
N-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine has a molecular weight of 309.40 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 134189006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).