3-(3-tert-butylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)propan-1-imine

C19H18F5N — CID 175006473

IUPAC3-(3-tert-butylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)propan-1-imine
SMILESCC(C)(C)c1cccc(CC/C=N/c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C19H18F5N/c1-19(2,3)12-8-4-6-11(10-12)7-5-9-25-18-16(23)14(21)13(20)15(22)17(18)24/h4,6,8-10H,5,7H2,1-3H3/b25-9+
InChIKeyGDSIBIZWUHUNFV-YCPBAFNGSA-N
MW355.35 g/mol
LogP6.01
Rot. Bonds4

About 3-(3-tert-butylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)propan-1-imine

3-(3-tert-butylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)propan-1-imine (PubChem CID 175006473) has the molecular formula C19H18F5N and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-(3-tert-butylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)propan-1-imine.

Molecular Properties

Compound Name3-(3-tert-butylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)propan-1-imine
PubChem CID175006473
Molecular FormulaC19H18F5N
Molecular Weight355.35 g/mol
Exact Mass355.14
IUPAC Name3-(3-tert-butylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)propan-1-imine
SMILESCC(C)(C)c1cccc(CC/C=N/c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C19H18F5N/c1-19(2,3)12-8-4-6-11(10-12)7-5-9-25-18-16(23)14(21)13(20)15(22)17(18)24/h4,6,8-10H,5,7H2,1-3H3/b25-9+
InChIKeyGDSIBIZWUHUNFV-YCPBAFNGSA-N
XLogP6.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.35
LogP ≤ 56.01
H-Bond Donors ≤ 50
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine
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1-(4-fluorophenyl)-1-(3-propylphenyl)ethanol
CID 116542276
N-(2,3,4,5,6-pentafluorophenyl)hexan-1-imine
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CID 174392215

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)propan-1-imine?
The IUPAC name of 3-(3-tert-butylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)propan-1-imine (CID 175006473) is 3-(3-tert-butylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)propan-1-imine.
What is the SMILES notation for 3-(3-tert-butylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)propan-1-imine?
The canonical SMILES for 3-(3-tert-butylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)propan-1-imine is CC(C)(C)c1cccc(CC/C=N/c2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 3-(3-tert-butylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)propan-1-imine?
The InChIKey is GDSIBIZWUHUNFV-YCPBAFNGSA-N. The full InChI is InChI=1S/C19H18F5N/c1-19(2,3)12-8-4-6-11(10-12)7-5-9-25-18-16(23)14(21)13(20)15(22)17(18)24/h4,6,8-10H,5,7H2,1-3H3/b25-9+.
What are the key properties of 3-(3-tert-butylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)propan-1-imine?
3-(3-tert-butylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)propan-1-imine has a molecular weight of 355.35 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylphenyl)-N-(2,3,4,5,6-pentafluorophenyl)propan-1-imine is sourced from PubChem (CID 175006473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).