4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline

C17H16FN3 — CID 82557919

IUPAC4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2ccnc2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FN3/c18-15-5-1-13(2-6-15)11-17-20-9-10-21(17)12-14-3-7-16(19)8-4-14/h1-10H,11-12,19H2
InChIKeyDFGVHMWDPUFNMT-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.24
Rot. Bonds4

About 4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline

4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline (PubChem CID 82557919) has the molecular formula C17H16FN3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline
PubChem CID82557919
Molecular FormulaC17H16FN3
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2ccnc2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FN3/c18-15-5-1-13(2-6-15)11-17-20-9-10-21(17)12-14-3-7-16(19)8-4-14/h1-10H,11-12,19H2
InChIKeyDFGVHMWDPUFNMT-UHFFFAOYSA-N
XLogP3.24
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561404
4-[[2-[(3,5-dichlorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82558475
[1-[(4-aminophenyl)methyl]imidazol-2-yl]methanol
CID 69208976
4-[[1-[[3-(aminomethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
CID 82558654
4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82558525
2-[(3-bromo-5-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]imidazole
CID 82562006
[4-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]phenyl]methanamine
CID 82557868
4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline
CID 82558636
4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline
CID 82558650
2-[2-[(4-aminophenyl)methyl]imidazol-1-yl]acetic acid
CID 82558589
4-[(1-butylimidazol-2-yl)methyl]aniline
CID 70226116
2-[2-[(4-fluorophenyl)methyl]imidazol-1-yl]-N-methylethanamine
CID 82557914

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline?
The IUPAC name of 4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline (CID 82557919) is 4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline?
The canonical SMILES for 4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline is Nc1ccc(Cn2ccnc2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline?
The InChIKey is DFGVHMWDPUFNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3/c18-15-5-1-13(2-6-15)11-17-20-9-10-21(17)12-14-3-7-16(19)8-4-14/h1-10H,11-12,19H2.
What are the key properties of 4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline?
4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline has a molecular weight of 281.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline is sourced from PubChem (CID 82557919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).