2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine

C12H15ClFN3 — CID 122082500

IUPAC2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/[C@@H]1C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFN3/c1-17(2)12(15)16-11-6-8(11)7-3-4-9(13)10(14)5-7/h3-5,8,11H,6H2,1-2H3,(H2,15,16)/t8-,11+/m0/s1
InChIKeyMJTIKYXAKPVFMP-GZMMTYOYSA-N
MW255.72 g/mol
LogP2.21
Rot. Bonds2

About 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine

2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine (PubChem CID 122082500) has the molecular formula C12H15ClFN3 and a molecular weight of 255.72 g/mol. Its IUPAC name is 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine
PubChem CID122082500
Molecular FormulaC12H15ClFN3
Molecular Weight255.72 g/mol
Exact Mass255.09
IUPAC Name2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/[C@@H]1C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H15ClFN3/c1-17(2)12(15)16-11-6-8(11)7-3-4-9(13)10(14)5-7/h3-5,8,11H,6H2,1-2H3,(H2,15,16)/t8-,11+/m0/s1
InChIKeyMJTIKYXAKPVFMP-GZMMTYOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine?
The IUPAC name of 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine (CID 122082500) is 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine is CN(C)/C(N)=N/[C@@H]1C[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine?
The InChIKey is MJTIKYXAKPVFMP-GZMMTYOYSA-N. The full InChI is InChI=1S/C12H15ClFN3/c1-17(2)12(15)16-11-6-8(11)7-3-4-9(13)10(14)5-7/h3-5,8,11H,6H2,1-2H3,(H2,15,16)/t8-,11+/m0/s1.
What are the key properties of 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine?
2-[(1R,2S)-2-(4-chloro-3-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-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-dimethylguanidine is sourced from PubChem (CID 122082500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).