(2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium

C13H15F3N+ — CID 100990637

IUPAC(2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium
SMILESC=CC[N+]1(Cc2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C13H15F3N/c1-2-8-17(10-12(17)13(14,15)16)9-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2/q+1/t12-,17?/m1/s1
InChIKeyDZDGYCJOFVKKCB-MTATWXBHSA-N
MW242.26 g/mol
LogP3.13
Rot. Bonds4

About (2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium

(2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium (PubChem CID 100990637) has the molecular formula C13H15F3N+ and a molecular weight of 242.26 g/mol. Its IUPAC name is (2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium.

Molecular Properties

Compound Name(2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium
PubChem CID100990637
Molecular FormulaC13H15F3N+
Molecular Weight242.26 g/mol
Exact Mass242.12
IUPAC Name(2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium
SMILESC=CC[N+]1(Cc2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C13H15F3N/c1-2-8-17(10-12(17)13(14,15)16)9-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2/q+1/t12-,17?/m1/s1
InChIKeyDZDGYCJOFVKKCB-MTATWXBHSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 90869649
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[(2S)-1-benzyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol
CID 162537106
(3R,5R)-1-benzyl-3,5-difluoro-1-oxidopiperidin-1-ium
CID 102468922
1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 15187995
phosphane;prop-2-enylbenzene
CID 87328808
prop-2-enylbenzene;dihydrochloride
CID 174768742
CID 173215164
CID 173215164
prop-2-enylbenzene;silicic acid;sulfane
CID 174871791
2-benzyl-1,1,1-trifluoropent-4-en-2-ol
CID 14764222

Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium?
The IUPAC name of (2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium (CID 100990637) is (2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium.
What is the SMILES notation for (2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium?
The canonical SMILES for (2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium is C=CC[N+]1(Cc2ccccc2)C[C@@H]1C(F)(F)F.
What is the InChIKey of (2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium?
The InChIKey is DZDGYCJOFVKKCB-MTATWXBHSA-N. The full InChI is InChI=1S/C13H15F3N/c1-2-8-17(10-12(17)13(14,15)16)9-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2/q+1/t12-,17?/m1/s1.
What are the key properties of (2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium?
(2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium has a molecular weight of 242.26 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzyl-1-prop-2-enyl-2-(trifluoromethyl)aziridin-1-ium is sourced from PubChem (CID 100990637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).