1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium

C12H14F3N — CID 140732903

IUPAC1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium
SMILES[CH2-][NH+]1CCCC1c1ccccc1C(F)(F)F
InChIInChI=1S/C12H14F3N/c1-16-8-4-7-11(16)9-5-2-3-6-10(9)12(13,14)15/h2-3,5-6,11,16H,1,4,7-8H2
InChIKeyNCIDQIDPADDMCO-UHFFFAOYSA-N
MW229.25 g/mol
LogP2.22
Rot. Bonds1

About 1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium

1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium (PubChem CID 140732903) has the molecular formula C12H14F3N and a molecular weight of 229.25 g/mol. Its IUPAC name is 1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium
PubChem CID140732903
Molecular FormulaC12H14F3N
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium
SMILES[CH2-][NH+]1CCCC1c1ccccc1C(F)(F)F
InChIInChI=1S/C12H14F3N/c1-16-8-4-7-11(16)9-5-2-3-6-10(9)12(13,14)15/h2-3,5-6,11,16H,1,4,7-8H2
InChIKeyNCIDQIDPADDMCO-UHFFFAOYSA-N
XLogP2.22
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 94603912
trans-(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopentan-1-amine
CID 94603915
(2R)-2-[2-(trifluoromethyl)phenyl]cycloheptan-1-one
CID 94603909
(1S,2S,4S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
CID 139433627
4-[2-(trifluoromethyl)phenyl]oxane
CID 90852424
1-(2-methylcyclobutyl)-2-(trifluoromethyl)benzene
CID 118593677
2-[2-(trifluoromethyl)phenyl]-1,3-dithiane
CID 162568251
trans-(1S,2S)-4-[2-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;dihydrochloride
CID 161413657
2,2-dimethyl-3-[2-(trifluoromethyl)phenyl]pyrrolidine
CID 55062903
3-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 105486245
1-chloro-3-[2-(trifluoromethyl)phenyl]cycloheptane
CID 64507732
1-(2-bromocyclopropyl)-2-(trifluoromethyl)benzene
CID 130539881

Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium?
The IUPAC name of 1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium (CID 140732903) is 1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium?
The canonical SMILES for 1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium is [CH2-][NH+]1CCCC1c1ccccc1C(F)(F)F.
What is the InChIKey of 1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium?
The InChIKey is NCIDQIDPADDMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N/c1-16-8-4-7-11(16)9-5-2-3-6-10(9)12(13,14)15/h2-3,5-6,11,16H,1,4,7-8H2.
What are the key properties of 1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium?
1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium has a molecular weight of 229.25 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-ium is sourced from PubChem (CID 140732903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).