N',N'-dimethyl-N-[9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decyl]propane-1,3-diamine

C18H27F13N2 — CID 89380841

IUPACN',N'-dimethyl-N-[9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decyl]propane-1,3-diamine
SMILESCN(C)CCCNCCCCC(CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H27F13N2/c1-33(2)9-5-8-32-7-4-3-6-12(15(20,21)22)10-13(16(23,24)25)11-14(19,17(26,27)28)18(29,30)31/h12-13,32H,3-11H2,1-2H3
InChIKeyGLPCHFAITYXAJL-UHFFFAOYSA-N
MW518.40 g/mol
LogP6.67
Rot. Bonds13

About N',N'-dimethyl-N-[9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decyl]propane-1,3-diamine

N',N'-dimethyl-N-[9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decyl]propane-1,3-diamine (PubChem CID 89380841) has the molecular formula C18H27F13N2 and a molecular weight of 518.40 g/mol. Its IUPAC name is N',N'-dimethyl-N-[9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decyl]propane-1,3-diamine
PubChem CID89380841
Molecular FormulaC18H27F13N2
Molecular Weight518.40 g/mol
Exact Mass518.20
IUPAC NameN',N'-dimethyl-N-[9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decyl]propane-1,3-diamine
SMILESCN(C)CCCNCCCCC(CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H27F13N2/c1-33(2)9-5-8-32-7-4-3-6-12(15(20,21)22)10-13(16(23,24)25)11-14(19,17(26,27)28)18(29,30)31/h12-13,32H,3-11H2,1-2H3
InChIKeyGLPCHFAITYXAJL-UHFFFAOYSA-N
XLogP6.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decyl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decyl]propane-1,3-diamine (CID 89380841) is N',N'-dimethyl-N-[9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decyl]propane-1,3-diamine is CN(C)CCCNCCCCC(CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N',N'-dimethyl-N-[9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decyl]propane-1,3-diamine?
The InChIKey is GLPCHFAITYXAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F13N2/c1-33(2)9-5-8-32-7-4-3-6-12(15(20,21)22)10-13(16(23,24)25)11-14(19,17(26,27)28)18(29,30)31/h12-13,32H,3-11H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decyl]propane-1,3-diamine?
N',N'-dimethyl-N-[9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decyl]propane-1,3-diamine has a molecular weight of 518.40 g/mol, XLogP of 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decyl]propane-1,3-diamine is sourced from PubChem (CID 89380841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).