1-N,1-N,6-N,6-N-tetracyclohexyl-2,2,3,3,4,4,5,5-octafluorohexanediimidamide

C30H46F8N4 — CID 5149834

IUPAC1-N,1-N,6-N,6-N-tetracyclohexyl-2,2,3,3,4,4,5,5-octafluorohexanediimidamide
SMILES[H]/N=C(/N(C1CCCCC1)C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(=N\[H])N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C30H46F8N4/c31-27(32,25(39)41(21-13-5-1-6-14-21)22-15-7-2-8-16-22)29(35,36)30(37,38)28(33,34)26(40)42(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h21-24,39-40H,1-20H2/b39-25+,40-26+
InChIKeyXJURWAFFBWKTHM-YXTVXKGXSA-N
MW614.71 g/mol
LogP9.42
Rot. Bonds9

About 1-N,1-N,6-N,6-N-tetracyclohexyl-2,2,3,3,4,4,5,5-octafluorohexanediimidamide

1-N,1-N,6-N,6-N-tetracyclohexyl-2,2,3,3,4,4,5,5-octafluorohexanediimidamide (PubChem CID 5149834) has the molecular formula C30H46F8N4 and a molecular weight of 614.71 g/mol. Its IUPAC name is 1-N,1-N,6-N,6-N-tetracyclohexyl-2,2,3,3,4,4,5,5-octafluorohexanediimidamide.

Molecular Properties

Compound Name1-N,1-N,6-N,6-N-tetracyclohexyl-2,2,3,3,4,4,5,5-octafluorohexanediimidamide
PubChem CID5149834
Molecular FormulaC30H46F8N4
Molecular Weight614.71 g/mol
Exact Mass614.36
IUPAC Name1-N,1-N,6-N,6-N-tetracyclohexyl-2,2,3,3,4,4,5,5-octafluorohexanediimidamide
SMILES[H]/N=C(/N(C1CCCCC1)C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(=N\[H])N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C30H46F8N4/c31-27(32,25(39)41(21-13-5-1-6-14-21)22-15-7-2-8-16-22)29(35,36)30(37,38)28(33,34)26(40)42(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h21-24,39-40H,1-20H2/b39-25+,40-26+
InChIKeyXJURWAFFBWKTHM-YXTVXKGXSA-N
XLogP9.42
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,6-N,6-N-tetracyclohexyl-2,2,3,3,4,4,5,5-octafluorohexanediimidamide?
The IUPAC name of 1-N,1-N,6-N,6-N-tetracyclohexyl-2,2,3,3,4,4,5,5-octafluorohexanediimidamide (CID 5149834) is 1-N,1-N,6-N,6-N-tetracyclohexyl-2,2,3,3,4,4,5,5-octafluorohexanediimidamide.
What is the SMILES notation for 1-N,1-N,6-N,6-N-tetracyclohexyl-2,2,3,3,4,4,5,5-octafluorohexanediimidamide?
The canonical SMILES for 1-N,1-N,6-N,6-N-tetracyclohexyl-2,2,3,3,4,4,5,5-octafluorohexanediimidamide is [H]/N=C(/N(C1CCCCC1)C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(=N\[H])N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1-N,1-N,6-N,6-N-tetracyclohexyl-2,2,3,3,4,4,5,5-octafluorohexanediimidamide?
The InChIKey is XJURWAFFBWKTHM-YXTVXKGXSA-N. The full InChI is InChI=1S/C30H46F8N4/c31-27(32,25(39)41(21-13-5-1-6-14-21)22-15-7-2-8-16-22)29(35,36)30(37,38)28(33,34)26(40)42(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h21-24,39-40H,1-20H2/b39-25+,40-26+.
What are the key properties of 1-N,1-N,6-N,6-N-tetracyclohexyl-2,2,3,3,4,4,5,5-octafluorohexanediimidamide?
1-N,1-N,6-N,6-N-tetracyclohexyl-2,2,3,3,4,4,5,5-octafluorohexanediimidamide has a molecular weight of 614.71 g/mol, XLogP of 9.42, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,6-N,6-N-tetracyclohexyl-2,2,3,3,4,4,5,5-octafluorohexanediimidamide is sourced from PubChem (CID 5149834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).