(1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine

C13H16FN3 — CID 81364798

IUPAC(1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
SMILESC[C@H](NCc1cncn1C)c1cccc(F)c1
InChIInChI=1S/C13H16FN3/c1-10(11-4-3-5-12(14)6-11)16-8-13-7-15-9-17(13)2/h3-7,9-10,16H,8H2,1-2H3/t10-/m0/s1
InChIKeyVETREKRCRYRSRP-JTQLQIEISA-N
MW233.29 g/mol
LogP2.41
Rot. Bonds4

About (1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine

(1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine (PubChem CID 81364798) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is (1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
PubChem CID81364798
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name(1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
SMILESC[C@H](NCc1cncn1C)c1cccc(F)c1
InChIInChI=1S/C13H16FN3/c1-10(11-4-3-5-12(14)6-11)16-8-13-7-15-9-17(13)2/h3-7,9-10,16H,8H2,1-2H3/t10-/m0/s1
InChIKeyVETREKRCRYRSRP-JTQLQIEISA-N
XLogP2.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3-fluorophenyl)-N-[(3-propylimidazol-4-yl)methyl]ethanamine
CID 81365622
(1R)-1-(3-fluorophenyl)-N-[(3-propylimidazol-4-yl)methyl]ethanamine
CID 81369190
N-[(3-ethylimidazol-4-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 66133152
1-(4-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 62997912
1-(3-fluorophenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115682035
(1R)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405813
1-(3-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43663310
(1S)-1-(3-fluorophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 81365024
N-[(3-methylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 63000281
1-(2-chlorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 62997890
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 60694693
(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 83089484

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine (CID 81364798) is (1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine is C[C@H](NCc1cncn1C)c1cccc(F)c1.
What is the InChIKey of (1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine?
The InChIKey is VETREKRCRYRSRP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16FN3/c1-10(11-4-3-5-12(14)6-11)16-8-13-7-15-9-17(13)2/h3-7,9-10,16H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine?
(1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine has a molecular weight of 233.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 81364798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).