4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline

C11H12FN3O — CID 59728218

IUPAC4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
SMILESCOc1cc(NCc2cnc[nH]2)ccc1F
InChIInChI=1S/C11H12FN3O/c1-16-11-4-8(2-3-10(11)12)14-6-9-5-13-7-15-9/h2-5,7,14H,6H2,1H3,(H,13,15)
InChIKeySWANBNNICOUVDU-UHFFFAOYSA-N
MW221.24 g/mol
LogP2.17
Rot. Bonds4

About 4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline

4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline (PubChem CID 59728218) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is 4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline.

Molecular Properties

Compound Name4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
PubChem CID59728218
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
SMILESCOc1cc(NCc2cnc[nH]2)ccc1F
InChIInChI=1S/C11H12FN3O/c1-16-11-4-8(2-3-10(11)12)14-6-9-5-13-7-15-9/h2-5,7,14H,6H2,1H3,(H,13,15)
InChIKeySWANBNNICOUVDU-UHFFFAOYSA-N
XLogP2.17
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethyl-2-methoxyphenoxy)-3-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
CID 59191244
3-chloro-4-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
CID 24945906
N-[2-fluoro-5-(1H-imidazol-5-ylmethylamino)phenyl]methanesulfonamide
CID 62761228
4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
CID 114839278
5-bromo-N-(1H-imidazol-5-ylmethyl)-2-methoxyaniline
CID 62761956
N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline
CID 62763159
4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 105022434
4-fluoro-3-methoxy-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 114838475
[2-ethoxy-5-(1H-imidazol-5-ylmethylamino)phenyl]methanol
CID 62763564
N-ethyl-4-fluoro-3-methoxyaniline;hydrochloride
CID 67609576
N'-(4-fluoro-3-methoxyphenyl)ethane-1,2-diamine
CID 114839038
2-chloro-N-(1H-imidazol-5-ylmethyl)-4,5-dimethoxyaniline
CID 62762289

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline?
The IUPAC name of 4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline (CID 59728218) is 4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline.
What is the SMILES notation for 4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline?
The canonical SMILES for 4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline is COc1cc(NCc2cnc[nH]2)ccc1F.
What is the InChIKey of 4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline?
The InChIKey is SWANBNNICOUVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-16-11-4-8(2-3-10(11)12)14-6-9-5-13-7-15-9/h2-5,7,14H,6H2,1H3,(H,13,15).
What are the key properties of 4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline?
4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline has a molecular weight of 221.24 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline is sourced from PubChem (CID 59728218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).