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

C14H19ClFN3 — CID 122082498

IUPAC2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/[C@@H]1C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H19ClFN3/c1-3-19(4-2)14(17)18-13-8-10(13)9-5-6-11(15)12(16)7-9/h5-7,10,13H,3-4,8H2,1-2H3,(H2,17,18)/t10-,13+/m0/s1
InChIKeyZPDIXFYRDVVUAM-GXFFZTMASA-N
MW283.78 g/mol
LogP2.99
Rot. Bonds4

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

2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-diethylguanidine (PubChem CID 122082498) has the molecular formula C14H19ClFN3 and a molecular weight of 283.78 g/mol. Its IUPAC name is 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-diethylguanidine.

Molecular Properties

Compound Name2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-diethylguanidine
PubChem CID122082498
Molecular FormulaC14H19ClFN3
Molecular Weight283.78 g/mol
Exact Mass283.13
IUPAC Name2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/[C@@H]1C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H19ClFN3/c1-3-19(4-2)14(17)18-13-8-10(13)9-5-6-11(15)12(16)7-9/h5-7,10,13H,3-4,8H2,1-2H3,(H2,17,18)/t10-,13+/m0/s1
InChIKeyZPDIXFYRDVVUAM-GXFFZTMASA-N
XLogP2.99
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.99
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

2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1,1-dimethylguanidine
CID 122082463
1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine
CID 122082484
2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 120671424
4-[2-(bromomethyl)cyclopropyl]-1-chloro-2-fluorobenzene
CID 81350329
N'-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]azetidine-1-carboximidamide
CID 122095835
N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-3-(diethylsulfamoyl)benzamide
CID 139011561
N-[[2-(4-chloro-3-fluorophenyl)cyclopropyl]methyl]-2-methylpropan-2-amine
CID 62714592
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123780917
methyl 3-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxylate
CID 139381558
2-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
CID 120671359
ethyl 5-(4-chloro-3-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66206732
ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate
CID 139021689

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-diethylguanidine?
The IUPAC name of 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-diethylguanidine (CID 122082498) is 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-diethylguanidine.
What is the SMILES notation for 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-diethylguanidine?
The canonical SMILES for 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-diethylguanidine is CCN(CC)/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-diethylguanidine?
The InChIKey is ZPDIXFYRDVVUAM-GXFFZTMASA-N. The full InChI is InChI=1S/C14H19ClFN3/c1-3-19(4-2)14(17)18-13-8-10(13)9-5-6-11(15)12(16)7-9/h5-7,10,13H,3-4,8H2,1-2H3,(H2,17,18)/t10-,13+/m0/s1.
What are the key properties of 2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-diethylguanidine?
2-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,1-diethylguanidine has a molecular weight of 283.78 g/mol, XLogP of 2.99, 4 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-diethylguanidine is sourced from PubChem (CID 122082498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).