2-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine

C12H15ClFN3 — CID 122082445

IUPAC2-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/[C@@H]1C[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C12H15ClFN3/c1-17(2)12(15)16-10-6-7(10)11-8(13)4-3-5-9(11)14/h3-5,7,10H,6H2,1-2H3,(H2,15,16)/t7-,10-/m1/s1
InChIKeyHSNBILLBORNWMF-GMSGAONNSA-N
MW255.72 g/mol
LogP2.21
Rot. Bonds2

About 2-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine

2-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine (PubChem CID 122082445) has the molecular formula C12H15ClFN3 and a molecular weight of 255.72 g/mol. Its IUPAC name is 2-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine
PubChem CID122082445
Molecular FormulaC12H15ClFN3
Molecular Weight255.72 g/mol
Exact Mass255.09
IUPAC Name2-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/[C@@H]1C[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C12H15ClFN3/c1-17(2)12(15)16-10-6-7(10)11-8(13)4-3-5-9(11)14/h3-5,7,10H,6H2,1-2H3,(H2,15,16)/t7-,10-/m1/s1
InChIKeyHSNBILLBORNWMF-GMSGAONNSA-N
XLogP2.21
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 52.21
H-Bond Donors ≤ 51
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

4-[1-(2-chloro-3-fluorophenyl)cyclopropyl]-1H-1,3,5-triazine-2,4-diamine
CID 172148394
[Amino-[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylidene]-hydroxy-propan-2-ylazanium
CID 177007132
(1R)-1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]ethanamine
CID 29079173
(1S)-1-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]ethanamine
CID 29079175
(1R)-1-[(1S,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]ethanamine
CID 29079177
(1S)-1-[(1S,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]ethanamine
CID 29079179
cis-(1R,2R)-2-(2-chloro-6-fluorophenyl)cyclopropan-1-amine
CID 39237818
trans-(1S,2R)-2-(2-chloro-6-fluorophenyl)cyclopropan-1-amine
CID 39237821
(1R,2S)-2-(2-Chloro-6-fluorophenyl)cyclopropan-1-amine
CID 39237823
cis-(1S,2S)-2-(2-chloro-6-fluorophenyl)cyclopropan-1-amine
CID 39237826
1-(2-(2-Chloro-6-fluorophenyl)cyclopropyl)ethanamine
CID 43150318
2-(2-Chloro-6-fluorophenyl)cyclopropan-1-amine
CID 43810353

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine?
The IUPAC name of 2-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine (CID 122082445) is 2-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine is CN(C)/C(N)=N/[C@@H]1C[C@H]1c1c(F)cccc1Cl.
What is the InChIKey of 2-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine?
The InChIKey is HSNBILLBORNWMF-GMSGAONNSA-N. The full InChI is InChI=1S/C12H15ClFN3/c1-17(2)12(15)16-10-6-7(10)11-8(13)4-3-5-9(11)14/h3-5,7,10H,6H2,1-2H3,(H2,15,16)/t7-,10-/m1/s1.
What are the key properties of 2-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine?
2-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine has a molecular weight of 255.72 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine is sourced from PubChem (CID 122082445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).