N'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine

C14H18F14N2 — CID 21026478

IUPACN'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine
SMILESCCC(C)N(CCNC(F)(F)C(F)(F)C(F)(F)CF)C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C14H18F14N2/c1-3-8(2)30(14(27,28)12(23,24)10(19,20)7-16)5-4-29-13(25,26)11(21,22)9(17,18)6-15/h8,29H,3-7H2,1-2H3
InChIKeyQDUNPTMRYRZHOI-UHFFFAOYSA-N
MW480.28 g/mol
LogP5.34
Rot. Bonds13

About N'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine

N'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine (PubChem CID 21026478) has the molecular formula C14H18F14N2 and a molecular weight of 480.28 g/mol. Its IUPAC name is N'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine
PubChem CID21026478
Molecular FormulaC14H18F14N2
Molecular Weight480.28 g/mol
Exact Mass480.12
IUPAC NameN'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine
SMILESCCC(C)N(CCNC(F)(F)C(F)(F)C(F)(F)CF)C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C14H18F14N2/c1-3-8(2)30(14(27,28)12(23,24)10(19,20)7-16)5-4-29-13(25,26)11(21,22)9(17,18)6-15/h8,29H,3-7H2,1-2H3
InChIKeyQDUNPTMRYRZHOI-UHFFFAOYSA-N
XLogP5.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.28
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine?
The IUPAC name of N'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine (CID 21026478) is N'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine.
What is the SMILES notation for N'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine?
The canonical SMILES for N'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine is CCC(C)N(CCNC(F)(F)C(F)(F)C(F)(F)CF)C(F)(F)C(F)(F)C(F)(F)CF.
What is the InChIKey of N'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine?
The InChIKey is QDUNPTMRYRZHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F14N2/c1-3-8(2)30(14(27,28)12(23,24)10(19,20)7-16)5-4-29-13(25,26)11(21,22)9(17,18)6-15/h8,29H,3-7H2,1-2H3.
What are the key properties of N'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine?
N'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine has a molecular weight of 480.28 g/mol, XLogP of 5.34, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N,N'-bis(1,1,2,2,3,3,4-heptafluorobutyl)ethane-1,2-diamine is sourced from PubChem (CID 21026478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).