N-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene

C20H8F21N — CID 87882863

IUPACN-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene
SMILESCCCNC(F)(F)C(F)(F)F.Fc1c(F)c(F)c(-c2c(C(F)(F)F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C15F16.C5H8F5N/c16-5-2(6(17)10(21)12(23)9(5)20)1-3(13(24,25)15(29,30)31)7(18)11(22)8(19)4(1)14(26,27)28;1-2-3-11-5(9,10)4(6,7)8/h;11H,2-3H2,1H3
InChIKeyXACDRYMAYAJLGH-UHFFFAOYSA-N
MW661.25 g/mol
LogP9.28
Rot. Bonds5

About N-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene

N-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene (PubChem CID 87882863) has the molecular formula C20H8F21N and a molecular weight of 661.25 g/mol. Its IUPAC name is N-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound NameN-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene
PubChem CID87882863
Molecular FormulaC20H8F21N
Molecular Weight661.25 g/mol
Exact Mass661.03
IUPAC NameN-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene
SMILESCCCNC(F)(F)C(F)(F)F.Fc1c(F)c(F)c(-c2c(C(F)(F)F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)F)c(F)c1F
InChIInChI=1S/C15F16.C5H8F5N/c16-5-2(6(17)10(21)12(23)9(5)20)1-3(13(24,25)15(29,30)31)7(18)11(22)8(19)4(1)14(26,27)28;1-2-3-11-5(9,10)4(6,7)8/h;11H,2-3H2,1H3
InChIKeyXACDRYMAYAJLGH-UHFFFAOYSA-N
XLogP9.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.25
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene?
The IUPAC name of N-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene (CID 87882863) is N-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for N-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for N-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene is CCCNC(F)(F)C(F)(F)F.Fc1c(F)c(F)c(-c2c(C(F)(F)F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)F)c(F)c1F.
What is the InChIKey of N-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene?
The InChIKey is XACDRYMAYAJLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15F16.C5H8F5N/c16-5-2(6(17)10(21)12(23)9(5)20)1-3(13(24,25)15(29,30)31)7(18)11(22)8(19)4(1)14(26,27)28;1-2-3-11-5(9,10)4(6,7)8/h;11H,2-3H2,1H3.
What are the key properties of N-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene?
N-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene has a molecular weight of 661.25 g/mol, XLogP of 9.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,2,2,2-pentafluoroethyl)propan-1-amine;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 87882863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).