1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine

C13H17F2N3O2 — CID 122082845

IUPAC1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine
SMILESN/C(=N\C[C@H]1CC[C@@H](CO)O1)Nc1cc(F)ccc1F
InChIInChI=1S/C13H17F2N3O2/c14-8-1-4-11(15)12(5-8)18-13(16)17-6-9-2-3-10(7-19)20-9/h1,4-5,9-10,19H,2-3,6-7H2,(H3,16,17,18)/t9-,10+/m1/s1
InChIKeyYKVXKFCTVRBFHX-ZJUUUORDSA-N
MW285.29 g/mol
LogP1.23
Rot. Bonds4

About 1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine

1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine (PubChem CID 122082845) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine
PubChem CID122082845
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine
SMILESN/C(=N\C[C@H]1CC[C@@H](CO)O1)Nc1cc(F)ccc1F
InChIInChI=1S/C13H17F2N3O2/c14-8-1-4-11(15)12(5-8)18-13(16)17-6-9-2-3-10(7-19)20-9/h1,4-5,9-10,19H,2-3,6-7H2,(H3,16,17,18)/t9-,10+/m1/s1
InChIKeyYKVXKFCTVRBFHX-ZJUUUORDSA-N
XLogP1.23
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-difluorophenyl)-2-[(3-methoxyoxan-4-yl)methyl]guanidine
CID 122097384
1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine
CID 122099299
2-benzyl-1-(2,5-difluorophenyl)guanidine
CID 130567646
1-(2,5-difluorophenyl)-2-methylguanidine
CID 62379981
N-(2,5-difluorophenyl)-4-(hydroxymethyl)cyclohexane-1-carboxamide
CID 115151145
1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
CID 122099377
2-[(1R,2S)-2-cyclobutylcyclopropyl]-1-(2,5-difluorophenyl)guanidine;hydroiodide
CID 122126084
2-ethyl-1-(4-fluoro-2-methylphenyl)guanidine
CID 62381276
1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine
CID 62379802
2-[2-(cyclopenten-1-yl)-2-methylpropyl]-1-(2,5-difluorophenyl)guanidine
CID 122098326
2-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,5-difluorophenyl)guanidine
CID 122098759
1-(2-chloro-5-fluorophenyl)-2-ethylguanidine
CID 107531361

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine?
The IUPAC name of 1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine (CID 122082845) is 1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine.
What is the SMILES notation for 1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine?
The canonical SMILES for 1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine is N/C(=N\C[C@H]1CC[C@@H](CO)O1)Nc1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine?
The InChIKey is YKVXKFCTVRBFHX-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c14-8-1-4-11(15)12(5-8)18-13(16)17-6-9-2-3-10(7-19)20-9/h1,4-5,9-10,19H,2-3,6-7H2,(H3,16,17,18)/t9-,10+/m1/s1.
What are the key properties of 1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine?
1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine has a molecular weight of 285.29 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-2-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]guanidine is sourced from PubChem (CID 122082845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).