5-methyl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline

C12H15F3N2 — CID 114271751

IUPAC5-methyl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline
SMILESCc1ccc(N2CCC(C(F)(F)F)C2)c(N)c1
InChIInChI=1S/C12H15F3N2/c1-8-2-3-11(10(16)6-8)17-5-4-9(7-17)12(13,14)15/h2-3,6,9H,4-5,7,16H2,1H3
InChIKeyMYAQIBVCFRLBFF-UHFFFAOYSA-N
MW244.26 g/mol
LogP2.97
Rot. Bonds1

About 5-methyl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline

5-methyl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline (PubChem CID 114271751) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 5-methyl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name5-methyl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline
PubChem CID114271751
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name5-methyl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline
SMILESCc1ccc(N2CCC(C(F)(F)F)C2)c(N)c1
InChIInChI=1S/C12H15F3N2/c1-8-2-3-11(10(16)6-8)17-5-4-9(7-17)12(13,14)15/h2-3,6,9H,4-5,7,16H2,1H3
InChIKeyMYAQIBVCFRLBFF-UHFFFAOYSA-N
XLogP2.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
The IUPAC name of 5-methyl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline (CID 114271751) is 5-methyl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline.
What is the SMILES notation for 5-methyl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
The canonical SMILES for 5-methyl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline is Cc1ccc(N2CCC(C(F)(F)F)C2)c(N)c1.
What is the InChIKey of 5-methyl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
The InChIKey is MYAQIBVCFRLBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-8-2-3-11(10(16)6-8)17-5-4-9(7-17)12(13,14)15/h2-3,6,9H,4-5,7,16H2,1H3.
What are the key properties of 5-methyl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
5-methyl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline has a molecular weight of 244.26 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(trifluoromethyl)pyrrolidin-1-yl]aniline is sourced from PubChem (CID 114271751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).