4-fluoro-N-[[5-[(4-fluoroanilino)methyl]furan-2-yl]methyl]aniline

C18H16F2N2O — CID 155533606

IUPAC4-fluoro-N-[[5-[(4-fluoroanilino)methyl]furan-2-yl]methyl]aniline
SMILESFc1ccc(NCc2ccc(CNc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C18H16F2N2O/c19-13-1-5-15(6-2-13)21-11-17-9-10-18(23-17)12-22-16-7-3-14(20)4-8-16/h1-10,21-22H,11-12H2
InChIKeyFAOONHPBFMECDW-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.78
Rot. Bonds6

About 4-fluoro-N-[[5-[(4-fluoroanilino)methyl]furan-2-yl]methyl]aniline

4-fluoro-N-[[5-[(4-fluoroanilino)methyl]furan-2-yl]methyl]aniline (PubChem CID 155533606) has the molecular formula C18H16F2N2O and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-fluoro-N-[[5-[(4-fluoroanilino)methyl]furan-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[5-[(4-fluoroanilino)methyl]furan-2-yl]methyl]aniline
PubChem CID155533606
Molecular FormulaC18H16F2N2O
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name4-fluoro-N-[[5-[(4-fluoroanilino)methyl]furan-2-yl]methyl]aniline
SMILESFc1ccc(NCc2ccc(CNc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C18H16F2N2O/c19-13-1-5-15(6-2-13)21-11-17-9-10-18(23-17)12-22-16-7-3-14(20)4-8-16/h1-10,21-22H,11-12H2
InChIKeyFAOONHPBFMECDW-UHFFFAOYSA-N
XLogP4.78
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[5-[(4-fluoroanilino)methyl]furan-2-yl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[5-[(4-fluoroanilino)methyl]furan-2-yl]methyl]aniline (CID 155533606) is 4-fluoro-N-[[5-[(4-fluoroanilino)methyl]furan-2-yl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[5-[(4-fluoroanilino)methyl]furan-2-yl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[5-[(4-fluoroanilino)methyl]furan-2-yl]methyl]aniline is Fc1ccc(NCc2ccc(CNc3ccc(F)cc3)o2)cc1.
What is the InChIKey of 4-fluoro-N-[[5-[(4-fluoroanilino)methyl]furan-2-yl]methyl]aniline?
The InChIKey is FAOONHPBFMECDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O/c19-13-1-5-15(6-2-13)21-11-17-9-10-18(23-17)12-22-16-7-3-14(20)4-8-16/h1-10,21-22H,11-12H2.
What are the key properties of 4-fluoro-N-[[5-[(4-fluoroanilino)methyl]furan-2-yl]methyl]aniline?
4-fluoro-N-[[5-[(4-fluoroanilino)methyl]furan-2-yl]methyl]aniline has a molecular weight of 314.34 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[5-[(4-fluoroanilino)methyl]furan-2-yl]methyl]aniline is sourced from PubChem (CID 155533606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).