3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline

C12H13F3N4 — CID 139349998

IUPAC3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
SMILESCn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N)c1
InChIInChI=1S/C12H13F3N4/c1-11(13,8-4-3-5-9(16)6-8)12(14,15)10-18-17-7-19(10)2/h3-7H,16H2,1-2H3/t11-/m1/s1
InChIKeyNJLXWIKMVNSPNR-LLVKDONJSA-N
MW270.26 g/mol
LogP2.37
Rot. Bonds3

About 3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline

3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline (PubChem CID 139349998) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline.

Molecular Properties

Compound Name3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
PubChem CID139349998
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
SMILESCn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N)c1
InChIInChI=1S/C12H13F3N4/c1-11(13,8-4-3-5-9(16)6-8)12(14,15)10-18-17-7-19(10)2/h3-7H,16H2,1-2H3/t11-/m1/s1
InChIKeyNJLXWIKMVNSPNR-LLVKDONJSA-N
XLogP2.37
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline?
The IUPAC name of 3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline (CID 139349998) is 3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline.
What is the SMILES notation for 3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline?
The canonical SMILES for 3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline is Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N)c1.
What is the InChIKey of 3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline?
The InChIKey is NJLXWIKMVNSPNR-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-11(13,8-4-3-5-9(16)6-8)12(14,15)10-18-17-7-19(10)2/h3-7H,16H2,1-2H3/t11-/m1/s1.
What are the key properties of 3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline?
3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline has a molecular weight of 270.26 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline is sourced from PubChem (CID 139349998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).