1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine

C18H17F8N — CID 160588868

IUPAC1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine
SMILESCCCNCCC.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C12H2F8.C6H15N/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17;1-3-5-7-6-4-2/h1-2H;7H,3-6H2,1-2H3
InChIKeyRCTBPICATKNCEG-UHFFFAOYSA-N
MW399.33 g/mol
LogP5.86
Rot. Bonds5

About 1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine

1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine (PubChem CID 160588868) has the molecular formula C18H17F8N and a molecular weight of 399.33 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine
PubChem CID160588868
Molecular FormulaC18H17F8N
Molecular Weight399.33 g/mol
Exact Mass399.12
IUPAC Name1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine
SMILESCCCNCCC.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C12H2F8.C6H15N/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17;1-3-5-7-6-4-2/h1-2H;7H,3-6H2,1-2H3
InChIKeyRCTBPICATKNCEG-UHFFFAOYSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.33
LogP ≤ 55.86
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'}

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Related Compounds

1,2,4,5-tetrafluoro-3-(2,3,4-trifluorophenyl)benzene
CID 164665926
N-[2-(6,7-difluoro-1-benzofuran-3-yl)ethyl]propan-1-amine
CID 81049785
2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetrakis(2-methylpentyl)alumanuide
CID 22638316
N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 82803406
N-[[3-(2,3,4-trifluorophenyl)furan-2-yl]methyl]ethanamine
CID 106887171
ethane;N-[2-(2-fluorophenyl)ethyl]propan-1-amine
CID 155737133
N'-[(2,3-difluorophenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410212
2-methylpentyl(propyl)phosphanium;1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;tetraoctylboranuide
CID 22638079
N-(fluoromethyl)ethanamine;1,2,3,4,5-pentafluoro-6-(2-fluorophenyl)benzene
CID 87883131
N-ethyl-2-propyl-6-(2,3,4-trifluorophenyl)pyrimidin-4-amine
CID 80939393
N-[2-[5-(2-fluoro-5-methylphenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182962
2-fluoro-4-[2-(propylamino)ethyl]phenol
CID 107693740

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine (CID 160588868) is 1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine is CCCNCCC.Fc1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine?
The InChIKey is RCTBPICATKNCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F8.C6H15N/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17;1-3-5-7-6-4-2/h1-2H;7H,3-6H2,1-2H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine?
1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine has a molecular weight of 399.33 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(2,3,4-trifluorophenyl)benzene;N-propylpropan-1-amine is sourced from PubChem (CID 160588868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).