3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine

C12H16F3N — CID 3057533

IUPAC3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
SMILESCC(C)C(N)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N/c1-8(2)11(16)7-9-4-3-5-10(6-9)12(13,14)15/h3-6,8,11H,7,16H2,1-2H3
InChIKeyHGULSXKECNONFV-UHFFFAOYSA-N
MW231.26 g/mol
LogP3.23
Rot. Bonds3

About 3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine

3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine (PubChem CID 3057533) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
PubChem CID3057533
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
SMILESCC(C)C(N)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N/c1-8(2)11(16)7-9-4-3-5-10(6-9)12(13,14)15/h3-6,8,11H,7,16H2,1-2H3
InChIKeyHGULSXKECNONFV-UHFFFAOYSA-N
XLogP3.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine?
The IUPAC name of 3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine (CID 3057533) is 3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine.
What is the SMILES notation for 3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine?
The canonical SMILES for 3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine is CC(C)C(N)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine?
The InChIKey is HGULSXKECNONFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N/c1-8(2)11(16)7-9-4-3-5-10(6-9)12(13,14)15/h3-6,8,11H,7,16H2,1-2H3.
What are the key properties of 3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine?
3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine has a molecular weight of 231.26 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine is sourced from PubChem (CID 3057533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).