1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine

C14H20FN3 — CID 120606076

IUPAC1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine
SMILESCC(C)(C)N/C(N)=N/[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C14H20FN3/c1-14(2,3)18-13(16)17-12-8-11(12)9-4-6-10(15)7-5-9/h4-7,11-12H,8H2,1-3H3,(H3,16,17,18)/t11-,12+/m0/s1
InChIKeyYCJWPJZGVQSICD-NWDGAFQWSA-N
MW249.33 g/mol
LogP2.38
Rot. Bonds2

About 1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine

1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine (PubChem CID 120606076) has the molecular formula C14H20FN3 and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine
PubChem CID120606076
Molecular FormulaC14H20FN3
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine
SMILESCC(C)(C)N/C(N)=N/[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C14H20FN3/c1-14(2,3)18-13(16)17-12-8-11(12)9-4-6-10(15)7-5-9/h4-7,11-12H,8H2,1-3H3,(H3,16,17,18)/t11-,12+/m0/s1
InChIKeyYCJWPJZGVQSICD-NWDGAFQWSA-N
XLogP2.38
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.38
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-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111815381
1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 120606121
1-tert-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine
CID 111101349
N'-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120606097
[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanamine
CID 68928221
2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide
CID 111096204
1-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-N-methylmethanamine
CID 94558335
N-[[2-(4-fluorophenyl)cyclobutyl]methyl]-2-methylpropan-2-amine
CID 81021961
N-(diaminomethylidene)-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 54517711
1-[3-(4-fluorophenyl)cyclobutyl]-2-methylguanidine
CID 122082851
2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 66485215
1-tert-butyl-2-(2-methyloxolan-3-yl)guanidine
CID 82728055

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine (CID 120606076) is 1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine is CC(C)(C)N/C(N)=N/[C@@H]1C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine?
The InChIKey is YCJWPJZGVQSICD-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H20FN3/c1-14(2,3)18-13(16)17-12-8-11(12)9-4-6-10(15)7-5-9/h4-7,11-12H,8H2,1-3H3,(H3,16,17,18)/t11-,12+/m0/s1.
What are the key properties of 1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine?
1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine has a molecular weight of 249.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine is sourced from PubChem (CID 120606076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).