N-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine

C12H16F3N — CID 54775898

IUPACN-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine
SMILESCNC(C)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N/c1-9(16-2)6-7-10-4-3-5-11(8-10)12(13,14)15/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyKISFXHCTUCJEJF-UHFFFAOYSA-N
MW231.26 g/mol
LogP3.25
Rot. Bonds4

About N-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine

N-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine (PubChem CID 54775898) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is N-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine.

Molecular Properties

Compound NameN-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine
PubChem CID54775898
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC NameN-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine
SMILESCNC(C)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N/c1-9(16-2)6-7-10-4-3-5-11(8-10)12(13,14)15/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyKISFXHCTUCJEJF-UHFFFAOYSA-N
XLogP3.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine?
The IUPAC name of N-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine (CID 54775898) is N-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine.
What is the SMILES notation for N-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine?
The canonical SMILES for N-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine is CNC(C)CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine?
The InChIKey is KISFXHCTUCJEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N/c1-9(16-2)6-7-10-4-3-5-11(8-10)12(13,14)15/h3-5,8-9,16H,6-7H2,1-2H3.
What are the key properties of N-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine?
N-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine has a molecular weight of 231.26 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine is sourced from PubChem (CID 54775898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).