3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol

C19H18FN3O — CID 135529852

IUPAC3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol
SMILESC[C@H](Cc1cnc[nH]1)/N=C(\c1ccccc1)c1c(O)cccc1F
InChIInChI=1S/C19H18FN3O/c1-13(10-15-11-21-12-22-15)23-19(14-6-3-2-4-7-14)18-16(20)8-5-9-17(18)24/h2-9,11-13,24H,10H2,1H3,(H,21,22)/b23-19+/t13-/m1/s1
InChIKeyPEMSPIGRFQEDTI-AIKVESQPSA-N
MW323.37 g/mol
LogP3.72
Rot. Bonds5

About 3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol

3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol (PubChem CID 135529852) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol.

Molecular Properties

Compound Name3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol
PubChem CID135529852
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol
SMILESC[C@H](Cc1cnc[nH]1)/N=C(\c1ccccc1)c1c(O)cccc1F
InChIInChI=1S/C19H18FN3O/c1-13(10-15-11-21-12-22-15)23-19(14-6-3-2-4-7-14)18-16(20)8-5-9-17(18)24/h2-9,11-13,24H,10H2,1H3,(H,21,22)/b23-19+/t13-/m1/s1
InChIKeyPEMSPIGRFQEDTI-AIKVESQPSA-N
XLogP3.72
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol
CID 135528709
4-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-propan-2-ylcarbonimidoyl]phenol
CID 136917736
N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-1-phenylmethanimine
CID 10353167
(2R)-1-(1H-imidazol-5-yl)propan-2-amine chloride
CID 53313193
(1R)-N-(1H-imidazol-5-ylmethyl)-1-phenylethanamine
CID 63714042
5-(2,3-dimethylbutyl)-1H-imidazole
CID 149460105
1-(2,3-difluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanamine
CID 114058190
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid
CID 18657563
1-(4-fluoro-1-methylbenzimidazol-2-yl)-2-(1H-imidazol-5-yl)ethanamine
CID 54920207
3-amino-4-(1H-imidazol-5-yl)butan-2-ol
CID 123261764
5-(2,3-diphenylpropyl)-1H-imidazole
CID 10491736
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid
CID 66911727

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol?
The IUPAC name of 3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol (CID 135529852) is 3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol.
What is the SMILES notation for 3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol?
The canonical SMILES for 3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol is C[C@H](Cc1cnc[nH]1)/N=C(\c1ccccc1)c1c(O)cccc1F.
What is the InChIKey of 3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol?
The InChIKey is PEMSPIGRFQEDTI-AIKVESQPSA-N. The full InChI is InChI=1S/C19H18FN3O/c1-13(10-15-11-21-12-22-15)23-19(14-6-3-2-4-7-14)18-16(20)8-5-9-17(18)24/h2-9,11-13,24H,10H2,1H3,(H,21,22)/b23-19+/t13-/m1/s1.
What are the key properties of 3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol?
3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol has a molecular weight of 323.37 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol is sourced from PubChem (CID 135529852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).