2,2-dimethyl-1-[2,3,6-tris(trifluoromethyl)phenyl]propan-1-amine

C14H14F9N — CID 139965977

IUPAC2,2-dimethyl-1-[2,3,6-tris(trifluoromethyl)phenyl]propan-1-amine
SMILESCC(C)(C)C(N)c1c(C(F)(F)F)ccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C14H14F9N/c1-11(2,3)10(24)8-6(12(15,16)17)4-5-7(13(18,19)20)9(8)14(21,22)23/h4-5,10H,24H2,1-3H3
InChIKeyOIMBWJDZVDWWAP-UHFFFAOYSA-N
MW367.26 g/mol
LogP5.79
Rot. Bonds1

About 2,2-dimethyl-1-[2,3,6-tris(trifluoromethyl)phenyl]propan-1-amine

2,2-dimethyl-1-[2,3,6-tris(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 139965977) has the molecular formula C14H14F9N and a molecular weight of 367.26 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2,3,6-tris(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-1-[2,3,6-tris(trifluoromethyl)phenyl]propan-1-amine
PubChem CID139965977
Molecular FormulaC14H14F9N
Molecular Weight367.26 g/mol
Exact Mass367.10
IUPAC Name2,2-dimethyl-1-[2,3,6-tris(trifluoromethyl)phenyl]propan-1-amine
SMILESCC(C)(C)C(N)c1c(C(F)(F)F)ccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C14H14F9N/c1-11(2,3)10(24)8-6(12(15,16)17)4-5-7(13(18,19)20)9(8)14(21,22)23/h4-5,10H,24H2,1-3H3
InChIKeyOIMBWJDZVDWWAP-UHFFFAOYSA-N
XLogP5.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.26
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2,3,6-tris(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of 2,2-dimethyl-1-[2,3,6-tris(trifluoromethyl)phenyl]propan-1-amine (CID 139965977) is 2,2-dimethyl-1-[2,3,6-tris(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for 2,2-dimethyl-1-[2,3,6-tris(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for 2,2-dimethyl-1-[2,3,6-tris(trifluoromethyl)phenyl]propan-1-amine is CC(C)(C)C(N)c1c(C(F)(F)F)ccc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-1-[2,3,6-tris(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is OIMBWJDZVDWWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F9N/c1-11(2,3)10(24)8-6(12(15,16)17)4-5-7(13(18,19)20)9(8)14(21,22)23/h4-5,10H,24H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[2,3,6-tris(trifluoromethyl)phenyl]propan-1-amine?
2,2-dimethyl-1-[2,3,6-tris(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 367.26 g/mol, XLogP of 5.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2,3,6-tris(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 139965977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).