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

C14H17ClFN3 — CID 120671420

IUPAC2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-cyclopropyl-1-methylguanidine
SMILESCN(/C(N)=N/[C@@H]1C[C@H]1c1ccc(Cl)c(F)c1)C1CC1
InChIInChI=1S/C14H17ClFN3/c1-19(9-3-4-9)14(17)18-13-7-10(13)8-2-5-11(15)12(16)6-8/h2,5-6,9-10,13H,3-4,7H2,1H3,(H2,17,18)/t10-,13+/m0/s1
InChIKeyMTCIZQQTWJNKDP-GXFFZTMASA-N
MW281.76 g/mol
LogP2.74
Rot. Bonds3

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

2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-cyclopropyl-1-methylguanidine (PubChem CID 120671420) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-cyclopropyl-1-methylguanidine.

Molecular Properties

Compound Name2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-cyclopropyl-1-methylguanidine
PubChem CID120671420
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC Name2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-cyclopropyl-1-methylguanidine
SMILESCN(/C(N)=N/[C@@H]1C[C@H]1c1ccc(Cl)c(F)c1)C1CC1
InChIInChI=1S/C14H17ClFN3/c1-19(9-3-4-9)14(17)18-13-7-10(13)8-2-5-11(15)12(16)6-8/h2,5-6,9-10,13H,3-4,7H2,1H3,(H2,17,18)/t10-,13+/m0/s1
InChIKeyMTCIZQQTWJNKDP-GXFFZTMASA-N
XLogP2.74
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 52.74
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-cyclopropyl-1-methylguanidine?
The IUPAC name of 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-cyclopropyl-1-methylguanidine (CID 120671420) is 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-cyclopropyl-1-methylguanidine.
What is the SMILES notation for 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-cyclopropyl-1-methylguanidine?
The canonical SMILES for 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-cyclopropyl-1-methylguanidine is CN(/C(N)=N/[C@@H]1C[C@H]1c1ccc(Cl)c(F)c1)C1CC1.
What is the InChIKey of 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-cyclopropyl-1-methylguanidine?
The InChIKey is MTCIZQQTWJNKDP-GXFFZTMASA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-19(9-3-4-9)14(17)18-13-7-10(13)8-2-5-11(15)12(16)6-8/h2,5-6,9-10,13H,3-4,7H2,1H3,(H2,17,18)/t10-,13+/m0/s1.
What are the key properties of 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-cyclopropyl-1-methylguanidine?
2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-cyclopropyl-1-methylguanidine has a molecular weight of 281.76 g/mol, XLogP of 2.74, 3 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-cyclopropyl-1-methylguanidine is sourced from PubChem (CID 120671420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).