2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C14H16F3N3O — CID 120666068

IUPAC2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\[C@@H]1C[C@H]1C1CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)21-10-5-3-9(4-6-10)19-13(18)20-12-7-11(12)8-1-2-8/h3-6,8,11-12H,1-2,7H2,(H3,18,19,20)/t11-,12+/m0/s1
InChIKeySMDDFCDMTLFUCS-NWDGAFQWSA-N
MW299.30 g/mol
LogP3.11
Rot. Bonds4

About 2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 120666068) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID120666068
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\[C@@H]1C[C@H]1C1CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)21-10-5-3-9(4-6-10)19-13(18)20-12-7-11(12)8-1-2-8/h3-6,8,11-12H,1-2,7H2,(H3,18,19,20)/t11-,12+/m0/s1
InChIKeySMDDFCDMTLFUCS-NWDGAFQWSA-N
XLogP3.11
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclopropylcyclopropyl]-1-(4-ethylphenyl)guanidine
CID 120666058
2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120514472
(1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine
CID 118045517
2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120514302
2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111823010
3-amino-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119672844
2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-(3,5-dimethylphenyl)guanidine
CID 120666092
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120665920
2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120727879
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 120666068) is 2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is N/C(=N\[C@@H]1C[C@H]1C1CC1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is SMDDFCDMTLFUCS-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H16F3N3O/c15-14(16,17)21-10-5-3-9(4-6-10)19-13(18)20-12-7-11(12)8-1-2-8/h3-6,8,11-12H,1-2,7H2,(H3,18,19,20)/t11-,12+/m0/s1.
What are the key properties of 2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 299.30 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 120666068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).