(2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine

C21H32F2N2 — CID 176540313

IUPAC(2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine
SMILESC=C=C(NC(C)C1(C)CC=C(C)CC1)/C(C(=C)C(F)F)=C(\C)N(C)C
InChIInChI=1S/C21H32F2N2/c1-9-18(19(15(3)20(22)23)16(4)25(7)8)24-17(5)21(6)12-10-14(2)11-13-21/h10,17,20,24H,1,3,11-13H2,2,4-8H3/b19-16+
InChIKeyHELIAZSKHMMKFX-KNTRCKAVSA-N
MW350.50 g/mol
LogP5.43
Rot. Bonds7

About (2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine

(2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine (PubChem CID 176540313) has the molecular formula C21H32F2N2 and a molecular weight of 350.50 g/mol. Its IUPAC name is (2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine.

Molecular Properties

Compound Name(2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine
PubChem CID176540313
Molecular FormulaC21H32F2N2
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine
SMILESC=C=C(NC(C)C1(C)CC=C(C)CC1)/C(C(=C)C(F)F)=C(\C)N(C)C
InChIInChI=1S/C21H32F2N2/c1-9-18(19(15(3)20(22)23)16(4)25(7)8)24-17(5)21(6)12-10-14(2)11-13-21/h10,17,20,24H,1,3,11-13H2,2,4-8H3/b19-16+
InChIKeyHELIAZSKHMMKFX-KNTRCKAVSA-N
XLogP5.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine?
The IUPAC name of (2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine (CID 176540313) is (2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine.
What is the SMILES notation for (2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine?
The canonical SMILES for (2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine is C=C=C(NC(C)C1(C)CC=C(C)CC1)/C(C(=C)C(F)F)=C(\C)N(C)C.
What is the InChIKey of (2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine?
The InChIKey is HELIAZSKHMMKFX-KNTRCKAVSA-N. The full InChI is InChI=1S/C21H32F2N2/c1-9-18(19(15(3)20(22)23)16(4)25(7)8)24-17(5)21(6)12-10-14(2)11-13-21/h10,17,20,24H,1,3,11-13H2,2,4-8H3/b19-16+.
What are the key properties of (2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine?
(2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine has a molecular weight of 350.50 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3,3-difluoroprop-1-en-2-yl)-4-N-[1-(1,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-N,2-N-dimethylhexa-2,4,5-triene-2,4-diamine is sourced from PubChem (CID 176540313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).