1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine

C11H13F2N3 — CID 122082415

IUPAC1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
SMILESC/N=C(\N)N[C@@H]1C[C@H]1c1c(F)cccc1F
InChIInChI=1S/C11H13F2N3/c1-15-11(14)16-9-5-6(9)10-7(12)3-2-4-8(10)13/h2-4,6,9H,5H2,1H3,(H3,14,15,16)/t6-,9-/m1/s1
InChIKeyWEHXZQMDPFMSRG-HZGVNTEJSA-N
MW225.24 g/mol
LogP1.35
Rot. Bonds2

About 1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine

1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine (PubChem CID 122082415) has the molecular formula C11H13F2N3 and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
PubChem CID122082415
Molecular FormulaC11H13F2N3
Molecular Weight225.24 g/mol
Exact Mass225.11
IUPAC Name1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
SMILESC/N=C(\N)N[C@@H]1C[C@H]1c1c(F)cccc1F
InChIInChI=1S/C11H13F2N3/c1-15-11(14)16-9-5-6(9)10-7(12)3-2-4-8(10)13/h2-4,6,9H,5H2,1H3,(H3,14,15,16)/t6-,9-/m1/s1
InChIKeyWEHXZQMDPFMSRG-HZGVNTEJSA-N
XLogP1.35
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide
CID 119147959
1-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-methylguanidine
CID 122082343
1-cyclopropyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide
CID 119135603
1-butyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111792647
1-benzyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 111790104
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111794086
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide
CID 119148154
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111790435
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111792282
N-[2-(2,6-difluorophenyl)cyclopropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119160750
9-amino-N-[2-(2,6-difluorophenyl)cyclopropyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120990096
N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111456383

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine?
The IUPAC name of 1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine (CID 122082415) is 1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine?
The canonical SMILES for 1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine is C/N=C(\N)N[C@@H]1C[C@H]1c1c(F)cccc1F.
What is the InChIKey of 1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine?
The InChIKey is WEHXZQMDPFMSRG-HZGVNTEJSA-N. The full InChI is InChI=1S/C11H13F2N3/c1-15-11(14)16-9-5-6(9)10-7(12)3-2-4-8(10)13/h2-4,6,9H,5H2,1H3,(H3,14,15,16)/t6-,9-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine?
1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine has a molecular weight of 225.24 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine is sourced from PubChem (CID 122082415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).