4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-[[2-fluoropropyl(methyl)amino]methyl]benzaldehyde

C21H25F2N3O — CID 143100018

IUPAC4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-[[2-fluoropropyl(methyl)amino]methyl]benzaldehyde
SMILESC/C(Nc1ccc(F)cc1)=C(/N)c1ccc(C=O)c(CN(C)CC(C)F)c1
InChIInChI=1S/C21H25F2N3O/c1-14(22)11-26(3)12-18-10-16(4-5-17(18)13-27)21(24)15(2)25-20-8-6-19(23)7-9-20/h4-10,13-14,25H,11-12,24H2,1-3H3/b21-15-
InChIKeyPPFBSHDCODGMCA-QNGOZBTKSA-N
MW373.45 g/mol
LogP4.19
Rot. Bonds8

About 4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-[[2-fluoropropyl(methyl)amino]methyl]benzaldehyde

4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-[[2-fluoropropyl(methyl)amino]methyl]benzaldehyde (PubChem CID 143100018) has the molecular formula C21H25F2N3O and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-[[2-fluoropropyl(methyl)amino]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-[[2-fluoropropyl(methyl)amino]methyl]benzaldehyde
PubChem CID143100018
Molecular FormulaC21H25F2N3O
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-[[2-fluoropropyl(methyl)amino]methyl]benzaldehyde
SMILESC/C(Nc1ccc(F)cc1)=C(/N)c1ccc(C=O)c(CN(C)CC(C)F)c1
InChIInChI=1S/C21H25F2N3O/c1-14(22)11-26(3)12-18-10-16(4-5-17(18)13-27)21(24)15(2)25-20-8-6-19(23)7-9-20/h4-10,13-14,25H,11-12,24H2,1-3H3/b21-15-
InChIKeyPPFBSHDCODGMCA-QNGOZBTKSA-N
XLogP4.19
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-(ethylaminomethyl)benzaldehyde
CID 143100015
1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea
CID 54649167
2-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 9252847
2-[2-[butan-2-yl(methyl)amino]ethyl]-4-fluorobenzaldehyde;difluoromethanol
CID 172605306
4-fluoro-3-[[methyl(2-methylbutyl)amino]methyl]benzohydrazide
CID 107458416
3-(4-fluorophenyl)-1-[(2R)-2-hydroxypropyl]-1-methylurea
CID 27209701
N-(4-fluoro-2-formylphenyl)acetamide
CID 84768300
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea
CID 54991791
5-fluoro-2-(2-hydroxypropyl)benzaldehyde
CID 117279046
1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea
CID 76928364
3-(4-fluorophenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111112642
N'-(4-fluorophenyl)propanediamide
CID 18174009

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-[[2-fluoropropyl(methyl)amino]methyl]benzaldehyde?
The IUPAC name of 4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-[[2-fluoropropyl(methyl)amino]methyl]benzaldehyde (CID 143100018) is 4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-[[2-fluoropropyl(methyl)amino]methyl]benzaldehyde.
What is the SMILES notation for 4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-[[2-fluoropropyl(methyl)amino]methyl]benzaldehyde?
The canonical SMILES for 4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-[[2-fluoropropyl(methyl)amino]methyl]benzaldehyde is C/C(Nc1ccc(F)cc1)=C(/N)c1ccc(C=O)c(CN(C)CC(C)F)c1.
What is the InChIKey of 4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-[[2-fluoropropyl(methyl)amino]methyl]benzaldehyde?
The InChIKey is PPFBSHDCODGMCA-QNGOZBTKSA-N. The full InChI is InChI=1S/C21H25F2N3O/c1-14(22)11-26(3)12-18-10-16(4-5-17(18)13-27)21(24)15(2)25-20-8-6-19(23)7-9-20/h4-10,13-14,25H,11-12,24H2,1-3H3/b21-15-.
What are the key properties of 4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-[[2-fluoropropyl(methyl)amino]methyl]benzaldehyde?
4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-[[2-fluoropropyl(methyl)amino]methyl]benzaldehyde has a molecular weight of 373.45 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-amino-2-(4-fluoroanilino)prop-1-enyl]-2-[[2-fluoropropyl(methyl)amino]methyl]benzaldehyde is sourced from PubChem (CID 143100018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).