2,3,4,5,6-pentafluoro-N-[(4-methoxyphenyl)methylideneamino]aniline

C14H9F5N2O — CID 4656693

IUPAC2,3,4,5,6-pentafluoro-N-[(4-methoxyphenyl)methylideneamino]aniline
SMILESCOc1ccc(C=NNc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H9F5N2O/c1-22-8-4-2-7(3-5-8)6-20-21-14-12(18)10(16)9(15)11(17)13(14)19/h2-6,21H,1H3
InChIKeySUGZJUCNFOOUCE-UHFFFAOYSA-N
MW316.23 g/mol
LogP3.84
Rot. Bonds4

About 2,3,4,5,6-pentafluoro-N-[(4-methoxyphenyl)methylideneamino]aniline

2,3,4,5,6-pentafluoro-N-[(4-methoxyphenyl)methylideneamino]aniline (PubChem CID 4656693) has the molecular formula C14H9F5N2O and a molecular weight of 316.23 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[(4-methoxyphenyl)methylideneamino]aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[(4-methoxyphenyl)methylideneamino]aniline
PubChem CID4656693
Molecular FormulaC14H9F5N2O
Molecular Weight316.23 g/mol
Exact Mass316.06
IUPAC Name2,3,4,5,6-pentafluoro-N-[(4-methoxyphenyl)methylideneamino]aniline
SMILESCOc1ccc(C=NNc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H9F5N2O/c1-22-8-4-2-7(3-5-8)6-20-21-14-12(18)10(16)9(15)11(17)13(14)19/h2-6,21H,1H3
InChIKeySUGZJUCNFOOUCE-UHFFFAOYSA-N
XLogP3.84
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[(4-methoxyphenyl)methylideneamino]aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[(4-methoxyphenyl)methylideneamino]aniline (CID 4656693) is 2,3,4,5,6-pentafluoro-N-[(4-methoxyphenyl)methylideneamino]aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[(4-methoxyphenyl)methylideneamino]aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[(4-methoxyphenyl)methylideneamino]aniline is COc1ccc(C=NNc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[(4-methoxyphenyl)methylideneamino]aniline?
The InChIKey is SUGZJUCNFOOUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F5N2O/c1-22-8-4-2-7(3-5-8)6-20-21-14-12(18)10(16)9(15)11(17)13(14)19/h2-6,21H,1H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[(4-methoxyphenyl)methylideneamino]aniline?
2,3,4,5,6-pentafluoro-N-[(4-methoxyphenyl)methylideneamino]aniline has a molecular weight of 316.23 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[(4-methoxyphenyl)methylideneamino]aniline is sourced from PubChem (CID 4656693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).