(2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine

C11H11F4N — CID 162550184

IUPAC(2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine
SMILESFc1cc(CC[C@H]2CN2)ccc1C(F)(F)F
InChIInChI=1S/C11H11F4N/c12-10-5-7(1-3-8-6-16-8)2-4-9(10)11(13,14)15/h2,4-5,8,16H,1,3,6H2/t8-/m0/s1
InChIKeyTXSFGIJAFMTEKM-QMMMGPOBSA-N
MW233.21 g/mol
LogP2.75
Rot. Bonds3

About (2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine

(2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine (PubChem CID 162550184) has the molecular formula C11H11F4N and a molecular weight of 233.21 g/mol. Its IUPAC name is (2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine.

Molecular Properties

Compound Name(2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine
PubChem CID162550184
Molecular FormulaC11H11F4N
Molecular Weight233.21 g/mol
Exact Mass233.08
IUPAC Name(2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine
SMILESFc1cc(CC[C@H]2CN2)ccc1C(F)(F)F
InChIInChI=1S/C11H11F4N/c12-10-5-7(1-3-8-6-16-8)2-4-9(10)11(13,14)15/h2,4-5,8,16H,1,3,6H2/t8-/m0/s1
InChIKeyTXSFGIJAFMTEKM-QMMMGPOBSA-N
XLogP2.75
TPSA21.94 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656617
(1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 58689873
3-[3-fluoro-4-(trifluoromethyl)phenyl]propanamide
CID 69353641
(4S)-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-oxa-3-azabicyclo[4.1.0]hept-2-en-2-amine
CID 162584852
2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene
CID 20654453
1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 162264563
1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentan-3-ol
CID 107290287
(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]azetidine;hydrochloride
CID 171197362
4-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 22437537
3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 107290177
ethane;1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 142344458
2-fluoro-4-[2-[4-[4-(3-methylpentyl)cyclohexyl]phenyl]ethyl]-1-(trifluoromethyl)benzene
CID 22373784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine?
The IUPAC name of (2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine (CID 162550184) is (2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine.
What is the SMILES notation for (2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine?
The canonical SMILES for (2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine is Fc1cc(CC[C@H]2CN2)ccc1C(F)(F)F.
What is the InChIKey of (2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine?
The InChIKey is TXSFGIJAFMTEKM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11F4N/c12-10-5-7(1-3-8-6-16-8)2-4-9(10)11(13,14)15/h2,4-5,8,16H,1,3,6H2/t8-/m0/s1.
What are the key properties of (2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine?
(2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine has a molecular weight of 233.21 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine is sourced from PubChem (CID 162550184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).