2-amino-2-methyl-4-[2-(trifluoromethyl)phenyl]butanenitrile

C12H13F3N2 — CID 11218718

IUPAC2-amino-2-methyl-4-[2-(trifluoromethyl)phenyl]butanenitrile
SMILESCC(N)(C#N)CCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3N2/c1-11(17,8-16)7-6-9-4-2-3-5-10(9)12(13,14)15/h2-5H,6-7,17H2,1H3
InChIKeyCLYCCQCZRKDEMN-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.88
Rot. Bonds3

About 2-amino-2-methyl-4-[2-(trifluoromethyl)phenyl]butanenitrile

2-amino-2-methyl-4-[2-(trifluoromethyl)phenyl]butanenitrile (PubChem CID 11218718) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[2-(trifluoromethyl)phenyl]butanenitrile.

Molecular Properties

Compound Name2-amino-2-methyl-4-[2-(trifluoromethyl)phenyl]butanenitrile
PubChem CID11218718
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name2-amino-2-methyl-4-[2-(trifluoromethyl)phenyl]butanenitrile
SMILESCC(N)(C#N)CCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3N2/c1-11(17,8-16)7-6-9-4-2-3-5-10(9)12(13,14)15/h2-5H,6-7,17H2,1H3
InChIKeyCLYCCQCZRKDEMN-UHFFFAOYSA-N
XLogP2.88
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[2-(trifluoromethyl)phenyl]butanenitrile?
The IUPAC name of 2-amino-2-methyl-4-[2-(trifluoromethyl)phenyl]butanenitrile (CID 11218718) is 2-amino-2-methyl-4-[2-(trifluoromethyl)phenyl]butanenitrile.
What is the SMILES notation for 2-amino-2-methyl-4-[2-(trifluoromethyl)phenyl]butanenitrile?
The canonical SMILES for 2-amino-2-methyl-4-[2-(trifluoromethyl)phenyl]butanenitrile is CC(N)(C#N)CCc1ccccc1C(F)(F)F.
What is the InChIKey of 2-amino-2-methyl-4-[2-(trifluoromethyl)phenyl]butanenitrile?
The InChIKey is CLYCCQCZRKDEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-11(17,8-16)7-6-9-4-2-3-5-10(9)12(13,14)15/h2-5H,6-7,17H2,1H3.
What are the key properties of 2-amino-2-methyl-4-[2-(trifluoromethyl)phenyl]butanenitrile?
2-amino-2-methyl-4-[2-(trifluoromethyl)phenyl]butanenitrile has a molecular weight of 242.24 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[2-(trifluoromethyl)phenyl]butanenitrile is sourced from PubChem (CID 11218718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).