N-(1,1,2,2,2-pentafluoroethyl)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene

C18H10F15N — CID 87882820

IUPACN-(1,1,2,2,2-pentafluoroethyl)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
SMILESCCCCNC(F)(F)C(F)(F)F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C12F10.C6H10F5N/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-2-3-4-12-6(10,11)5(7,8)9/h;12H,2-4H2,1H3
InChIKeyPVOKIWHTYIABMX-UHFFFAOYSA-N
MW525.26 g/mol
LogP7.28
Rot. Bonds5

About N-(1,1,2,2,2-pentafluoroethyl)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene

N-(1,1,2,2,2-pentafluoroethyl)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene (PubChem CID 87882820) has the molecular formula C18H10F15N and a molecular weight of 525.26 g/mol. Its IUPAC name is N-(1,1,2,2,2-pentafluoroethyl)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene.

Molecular Properties

Compound NameN-(1,1,2,2,2-pentafluoroethyl)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
PubChem CID87882820
Molecular FormulaC18H10F15N
Molecular Weight525.26 g/mol
Exact Mass525.06
IUPAC NameN-(1,1,2,2,2-pentafluoroethyl)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
SMILESCCCCNC(F)(F)C(F)(F)F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C12F10.C6H10F5N/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-2-3-4-12-6(10,11)5(7,8)9/h;12H,2-4H2,1H3
InChIKeyPVOKIWHTYIABMX-UHFFFAOYSA-N
XLogP7.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.26
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The IUPAC name of N-(1,1,2,2,2-pentafluoroethyl)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene (CID 87882820) is N-(1,1,2,2,2-pentafluoroethyl)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene.
What is the SMILES notation for N-(1,1,2,2,2-pentafluoroethyl)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The canonical SMILES for N-(1,1,2,2,2-pentafluoroethyl)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene is CCCCNC(F)(F)C(F)(F)F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of N-(1,1,2,2,2-pentafluoroethyl)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The InChIKey is PVOKIWHTYIABMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F10.C6H10F5N/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;1-2-3-4-12-6(10,11)5(7,8)9/h;12H,2-4H2,1H3.
What are the key properties of N-(1,1,2,2,2-pentafluoroethyl)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
N-(1,1,2,2,2-pentafluoroethyl)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene has a molecular weight of 525.26 g/mol, XLogP of 7.28, 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)butan-1-amine;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene is sourced from PubChem (CID 87882820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).