1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine

C12H14F3N3 — CID 122082484

IUPAC1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine
SMILESCN(C)/C(N)=N/[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H14F3N3/c1-18(2)12(16)17-10-5-7(10)6-3-8(13)11(15)9(14)4-6/h3-4,7,10H,5H2,1-2H3,(H2,16,17)/t7-,10+/m0/s1
InChIKeyJHTARQYFAAQCKH-OIBJUYFYSA-N
MW257.26 g/mol
LogP1.84
Rot. Bonds2

About 1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine

1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine (PubChem CID 122082484) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine.

Molecular Properties

Compound Name1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine
PubChem CID122082484
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine
SMILESCN(C)/C(N)=N/[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H14F3N3/c1-18(2)12(16)17-10-5-7(10)6-3-8(13)11(15)9(14)4-6/h3-4,7,10H,5H2,1-2H3,(H2,16,17)/t7-,10+/m0/s1
InChIKeyJHTARQYFAAQCKH-OIBJUYFYSA-N
XLogP1.84
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine?
The IUPAC name of 1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine (CID 122082484) is 1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine.
What is the SMILES notation for 1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine?
The canonical SMILES for 1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine is CN(C)/C(N)=N/[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine?
The InChIKey is JHTARQYFAAQCKH-OIBJUYFYSA-N. The full InChI is InChI=1S/C12H14F3N3/c1-18(2)12(16)17-10-5-7(10)6-3-8(13)11(15)9(14)4-6/h3-4,7,10H,5H2,1-2H3,(H2,16,17)/t7-,10+/m0/s1.
What are the key properties of 1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine?
1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine has a molecular weight of 257.26 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine is sourced from PubChem (CID 122082484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).