N-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline

C15H11ClF5N — CID 10947665

IUPACN-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline
SMILESFC(F)(F)C(F)(F)N(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClF5N/c16-12-6-8-13(9-7-12)22(15(20,21)14(17,18)19)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyRZOLYAJDNWRTON-UHFFFAOYSA-N
MW335.70 g/mol
LogP5.50
Rot. Bonds4

About N-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline

N-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline (PubChem CID 10947665) has the molecular formula C15H11ClF5N and a molecular weight of 335.70 g/mol. Its IUPAC name is N-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline.

Molecular Properties

Compound NameN-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline
PubChem CID10947665
Molecular FormulaC15H11ClF5N
Molecular Weight335.70 g/mol
Exact Mass335.05
IUPAC NameN-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline
SMILESFC(F)(F)C(F)(F)N(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClF5N/c16-12-6-8-13(9-7-12)22(15(20,21)14(17,18)19)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyRZOLYAJDNWRTON-UHFFFAOYSA-N
XLogP5.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.70
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline?
The IUPAC name of N-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline (CID 10947665) is N-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline.
What is the SMILES notation for N-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline?
The canonical SMILES for N-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline is FC(F)(F)C(F)(F)N(Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline?
The InChIKey is RZOLYAJDNWRTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF5N/c16-12-6-8-13(9-7-12)22(15(20,21)14(17,18)19)10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of N-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline?
N-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline has a molecular weight of 335.70 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-N-(1,1,2,2,2-pentafluoroethyl)aniline is sourced from PubChem (CID 10947665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).