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

C16H14F5NO — CID 14926287

IUPACN-benzyl-4-methoxy-N-(1,1,2,2,2-pentafluoroethyl)aniline
SMILESCOc1ccc(N(Cc2ccccc2)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H14F5NO/c1-23-14-9-7-13(8-10-14)22(16(20,21)15(17,18)19)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyCBNAZHDHGZOSIN-UHFFFAOYSA-N
MW331.28 g/mol
LogP4.86
Rot. Bonds5

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

N-benzyl-4-methoxy-N-(1,1,2,2,2-pentafluoroethyl)aniline (PubChem CID 14926287) has the molecular formula C16H14F5NO and a molecular weight of 331.28 g/mol. Its IUPAC name is N-benzyl-4-methoxy-N-(1,1,2,2,2-pentafluoroethyl)aniline.

Molecular Properties

Compound NameN-benzyl-4-methoxy-N-(1,1,2,2,2-pentafluoroethyl)aniline
PubChem CID14926287
Molecular FormulaC16H14F5NO
Molecular Weight331.28 g/mol
Exact Mass331.10
IUPAC NameN-benzyl-4-methoxy-N-(1,1,2,2,2-pentafluoroethyl)aniline
SMILESCOc1ccc(N(Cc2ccccc2)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H14F5NO/c1-23-14-9-7-13(8-10-14)22(16(20,21)15(17,18)19)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyCBNAZHDHGZOSIN-UHFFFAOYSA-N
XLogP4.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-benzyl-4-methoxy-N-(1,1,2,2,2-pentafluoroethyl)aniline?
The IUPAC name of N-benzyl-4-methoxy-N-(1,1,2,2,2-pentafluoroethyl)aniline (CID 14926287) is N-benzyl-4-methoxy-N-(1,1,2,2,2-pentafluoroethyl)aniline.
What is the SMILES notation for N-benzyl-4-methoxy-N-(1,1,2,2,2-pentafluoroethyl)aniline?
The canonical SMILES for N-benzyl-4-methoxy-N-(1,1,2,2,2-pentafluoroethyl)aniline is COc1ccc(N(Cc2ccccc2)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N-benzyl-4-methoxy-N-(1,1,2,2,2-pentafluoroethyl)aniline?
The InChIKey is CBNAZHDHGZOSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5NO/c1-23-14-9-7-13(8-10-14)22(16(20,21)15(17,18)19)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of N-benzyl-4-methoxy-N-(1,1,2,2,2-pentafluoroethyl)aniline?
N-benzyl-4-methoxy-N-(1,1,2,2,2-pentafluoroethyl)aniline has a molecular weight of 331.28 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methoxy-N-(1,1,2,2,2-pentafluoroethyl)aniline is sourced from PubChem (CID 14926287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).