(2R,3R)-3-(4-chloro-3-fluorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]aziridine

C16H12ClF4N — CID 123431922

IUPAC(2R,3R)-3-(4-chloro-3-fluorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]aziridine
SMILESC[C@]1(c2ccc(C(F)(F)F)cc2)N[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H12ClF4N/c1-15(10-3-5-11(6-4-10)16(19,20)21)14(22-15)9-2-7-12(17)13(18)8-9/h2-8,14,22H,1H3/t14-,15-/m1/s1
InChIKeyGXJMDWSFLUDEBB-HUUCEWRRSA-N
MW329.72 g/mol
LogP5.06
Rot. Bonds2

About (2R,3R)-3-(4-chloro-3-fluorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]aziridine

(2R,3R)-3-(4-chloro-3-fluorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]aziridine (PubChem CID 123431922) has the molecular formula C16H12ClF4N and a molecular weight of 329.72 g/mol. Its IUPAC name is (2R,3R)-3-(4-chloro-3-fluorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]aziridine.

Molecular Properties

Compound Name(2R,3R)-3-(4-chloro-3-fluorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]aziridine
PubChem CID123431922
Molecular FormulaC16H12ClF4N
Molecular Weight329.72 g/mol
Exact Mass329.06
IUPAC Name(2R,3R)-3-(4-chloro-3-fluorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]aziridine
SMILESC[C@]1(c2ccc(C(F)(F)F)cc2)N[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H12ClF4N/c1-15(10-3-5-11(6-4-10)16(19,20)21)14(22-15)9-2-7-12(17)13(18)8-9/h2-8,14,22H,1H3/t14-,15-/m1/s1
InChIKeyGXJMDWSFLUDEBB-HUUCEWRRSA-N
XLogP5.06
TPSA21.94 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.72
LogP ≤ 55.06
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4-chloro-3-fluorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]aziridine?
The IUPAC name of (2R,3R)-3-(4-chloro-3-fluorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]aziridine (CID 123431922) is (2R,3R)-3-(4-chloro-3-fluorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]aziridine.
What is the SMILES notation for (2R,3R)-3-(4-chloro-3-fluorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]aziridine?
The canonical SMILES for (2R,3R)-3-(4-chloro-3-fluorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]aziridine is C[C@]1(c2ccc(C(F)(F)F)cc2)N[C@@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of (2R,3R)-3-(4-chloro-3-fluorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]aziridine?
The InChIKey is GXJMDWSFLUDEBB-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H12ClF4N/c1-15(10-3-5-11(6-4-10)16(19,20)21)14(22-15)9-2-7-12(17)13(18)8-9/h2-8,14,22H,1H3/t14-,15-/m1/s1.
What are the key properties of (2R,3R)-3-(4-chloro-3-fluorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]aziridine?
(2R,3R)-3-(4-chloro-3-fluorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]aziridine has a molecular weight of 329.72 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4-chloro-3-fluorophenyl)-2-methyl-2-[4-(trifluoromethyl)phenyl]aziridine is sourced from PubChem (CID 123431922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).