1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine

C18H24F2N2 — CID 143280175

IUPAC1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine
SMILESC=C1C(=C)C(NC(/C=C(/C)C(=C)C)=C/C)=C1NCC(C)(F)F
InChIInChI=1S/C18H24F2N2/c1-8-15(9-12(4)11(2)3)22-17-14(6)13(5)16(17)21-10-18(7,19)20/h8-9,21-22H,2,5-6,10H2,1,3-4,7H3/b12-9-,15-8+
InChIKeyMDTRZKQBVXCPNU-DUFKSJPMSA-N
MW306.40 g/mol
LogP4.58
Rot. Bonds7

About 1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine

1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine (PubChem CID 143280175) has the molecular formula C18H24F2N2 and a molecular weight of 306.40 g/mol. Its IUPAC name is 1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine
PubChem CID143280175
Molecular FormulaC18H24F2N2
Molecular Weight306.40 g/mol
Exact Mass306.19
IUPAC Name1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine
SMILESC=C1C(=C)C(NC(/C=C(/C)C(=C)C)=C/C)=C1NCC(C)(F)F
InChIInChI=1S/C18H24F2N2/c1-8-15(9-12(4)11(2)3)22-17-14(6)13(5)16(17)21-10-18(7,19)20/h8-9,21-22H,2,5-6,10H2,1,3-4,7H3/b12-9-,15-8+
InChIKeyMDTRZKQBVXCPNU-DUFKSJPMSA-N
XLogP4.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.58
H-Bond Donors ≤ 52
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 1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine?
The IUPAC name of 1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine (CID 143280175) is 1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine.
What is the SMILES notation for 1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine?
The canonical SMILES for 1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine is C=C1C(=C)C(NC(/C=C(/C)C(=C)C)=C/C)=C1NCC(C)(F)F.
What is the InChIKey of 1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine?
The InChIKey is MDTRZKQBVXCPNU-DUFKSJPMSA-N. The full InChI is InChI=1S/C18H24F2N2/c1-8-15(9-12(4)11(2)3)22-17-14(6)13(5)16(17)21-10-18(7,19)20/h8-9,21-22H,2,5-6,10H2,1,3-4,7H3/b12-9-,15-8+.
What are the key properties of 1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine?
1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine has a molecular weight of 306.40 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine is sourced from PubChem (CID 143280175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).