1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine;7-methyldecane-1,1-diamine;2-methylheptane

C37H68F2N4 — CID 143280174

IUPAC1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine;7-methyldecane-1,1-diamine;2-methylheptane
SMILESC=C1C(=C)C(NC(/C=C(/C)C(=C)C)=C/C)=C1NCC(C)(F)F.CCCC(C)CCCCCC(N)N.CCCCCC(C)C
InChIInChI=1S/C18H24F2N2.C11H26N2.C8H18/c1-8-15(9-12(4)11(2)3)22-17-14(6)13(5)16(17)21-10-18(7,19)20;1-3-7-10(2)8-5-4-6-9-11(12)13;1-4-5-6-7-8(2)3/h8-9,21-22H,2,5-6,10H2,1,3-4,7H3;10-11H,3-9,12-13H2,1-2H3;8H,4-7H2,1-3H3/b12-9-,15-8+;;
InChIKeyNBEHRKQFHUITCI-MNPCIDRLSA-N
MW606.98 g/mol
LogP10.42
Rot. Bonds19

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;7-methyldecane-1,1-diamine;2-methylheptane

1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine;7-methyldecane-1,1-diamine;2-methylheptane (PubChem CID 143280174) has the molecular formula C37H68F2N4 and a molecular weight of 606.98 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;7-methyldecane-1,1-diamine;2-methylheptane.

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;7-methyldecane-1,1-diamine;2-methylheptane
PubChem CID143280174
Molecular FormulaC37H68F2N4
Molecular Weight606.98 g/mol
Exact Mass606.54
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;7-methyldecane-1,1-diamine;2-methylheptane
SMILESC=C1C(=C)C(NC(/C=C(/C)C(=C)C)=C/C)=C1NCC(C)(F)F.CCCC(C)CCCCCC(N)N.CCCCCC(C)C
InChIInChI=1S/C18H24F2N2.C11H26N2.C8H18/c1-8-15(9-12(4)11(2)3)22-17-14(6)13(5)16(17)21-10-18(7,19)20;1-3-7-10(2)8-5-4-6-9-11(12)13;1-4-5-6-7-8(2)3/h8-9,21-22H,2,5-6,10H2,1,3-4,7H3;10-11H,3-9,12-13H2,1-2H3;8H,4-7H2,1-3H3/b12-9-,15-8+;;
InChIKeyNBEHRKQFHUITCI-MNPCIDRLSA-N
XLogP10.42
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.98
LogP ≤ 510.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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;7-methyldecane-1,1-diamine;2-methylheptane?
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;7-methyldecane-1,1-diamine;2-methylheptane (CID 143280174) 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;7-methyldecane-1,1-diamine;2-methylheptane.
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;7-methyldecane-1,1-diamine;2-methylheptane?
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;7-methyldecane-1,1-diamine;2-methylheptane is C=C1C(=C)C(NC(/C=C(/C)C(=C)C)=C/C)=C1NCC(C)(F)F.CCCC(C)CCCCCC(N)N.CCCCCC(C)C.
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;7-methyldecane-1,1-diamine;2-methylheptane?
The InChIKey is NBEHRKQFHUITCI-MNPCIDRLSA-N. The full InChI is InChI=1S/C18H24F2N2.C11H26N2.C8H18/c1-8-15(9-12(4)11(2)3)22-17-14(6)13(5)16(17)21-10-18(7,19)20;1-3-7-10(2)8-5-4-6-9-11(12)13;1-4-5-6-7-8(2)3/h8-9,21-22H,2,5-6,10H2,1,3-4,7H3;10-11H,3-9,12-13H2,1-2H3;8H,4-7H2,1-3H3/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;7-methyldecane-1,1-diamine;2-methylheptane?
1-N-(2,2-difluoropropyl)-2-N-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-3-yl]-3,4-dimethylidenecyclobutene-1,2-diamine;7-methyldecane-1,1-diamine;2-methylheptane has a molecular weight of 606.98 g/mol, XLogP of 10.42, 19 rotatable bonds, 4 hydrogen bond donors, and 4 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;7-methyldecane-1,1-diamine;2-methylheptane is sourced from PubChem (CID 143280174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).