2,4-difluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline

C18H17F2N3O — CID 9058352

IUPAC2,4-difluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline
SMILESCc1cc(/C=N\Nc2ccc(F)cc2F)c(C)n1Cc1ccco1
InChIInChI=1S/C18H17F2N3O/c1-12-8-14(13(2)23(12)11-16-4-3-7-24-16)10-21-22-18-6-5-15(19)9-17(18)20/h3-10,22H,11H2,1-2H3/b21-10-
InChIKeyNWVGDUKBGUTLHP-FBHDLOMBSA-N
MW329.35 g/mol
LogP4.47
Rot. Bonds5

About 2,4-difluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline

2,4-difluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline (PubChem CID 9058352) has the molecular formula C18H17F2N3O and a molecular weight of 329.35 g/mol. Its IUPAC name is 2,4-difluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline.

Molecular Properties

Compound Name2,4-difluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline
PubChem CID9058352
Molecular FormulaC18H17F2N3O
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name2,4-difluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline
SMILESCc1cc(/C=N\Nc2ccc(F)cc2F)c(C)n1Cc1ccco1
InChIInChI=1S/C18H17F2N3O/c1-12-8-14(13(2)23(12)11-16-4-3-7-24-16)10-21-22-18-6-5-15(19)9-17(18)20/h3-10,22H,11H2,1-2H3/b21-10-
InChIKeyNWVGDUKBGUTLHP-FBHDLOMBSA-N
XLogP4.47
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2,4-difluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline?
The IUPAC name of 2,4-difluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline (CID 9058352) is 2,4-difluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline.
What is the SMILES notation for 2,4-difluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline?
The canonical SMILES for 2,4-difluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline is Cc1cc(/C=N\Nc2ccc(F)cc2F)c(C)n1Cc1ccco1.
What is the InChIKey of 2,4-difluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline?
The InChIKey is NWVGDUKBGUTLHP-FBHDLOMBSA-N. The full InChI is InChI=1S/C18H17F2N3O/c1-12-8-14(13(2)23(12)11-16-4-3-7-24-16)10-21-22-18-6-5-15(19)9-17(18)20/h3-10,22H,11H2,1-2H3/b21-10-.
What are the key properties of 2,4-difluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline?
2,4-difluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline has a molecular weight of 329.35 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[(Z)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline is sourced from PubChem (CID 9058352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).