1,1,1-trifluoro-4-methyl-N-propan-2-ylpentan-3-amine

C9H18F3N — CID 21063755

IUPAC1,1,1-trifluoro-4-methyl-N-propan-2-ylpentan-3-amine
SMILESCC(C)NC(CC(F)(F)F)C(C)C
InChIInChI=1S/C9H18F3N/c1-6(2)8(13-7(3)4)5-9(10,11)12/h6-8,13H,5H2,1-4H3
InChIKeyOQMUVGUZEWNLJX-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.96
Rot. Bonds4

About 1,1,1-trifluoro-4-methyl-N-propan-2-ylpentan-3-amine

1,1,1-trifluoro-4-methyl-N-propan-2-ylpentan-3-amine (PubChem CID 21063755) has the molecular formula C9H18F3N and a molecular weight of 197.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methyl-N-propan-2-ylpentan-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methyl-N-propan-2-ylpentan-3-amine
PubChem CID21063755
Molecular FormulaC9H18F3N
Molecular Weight197.24 g/mol
Exact Mass197.14
IUPAC Name1,1,1-trifluoro-4-methyl-N-propan-2-ylpentan-3-amine
SMILESCC(C)NC(CC(F)(F)F)C(C)C
InChIInChI=1S/C9H18F3N/c1-6(2)8(13-7(3)4)5-9(10,11)12/h6-8,13H,5H2,1-4H3
InChIKeyOQMUVGUZEWNLJX-UHFFFAOYSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methyl-N-propan-2-ylpentan-3-amine?
The IUPAC name of 1,1,1-trifluoro-4-methyl-N-propan-2-ylpentan-3-amine (CID 21063755) is 1,1,1-trifluoro-4-methyl-N-propan-2-ylpentan-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-methyl-N-propan-2-ylpentan-3-amine?
The canonical SMILES for 1,1,1-trifluoro-4-methyl-N-propan-2-ylpentan-3-amine is CC(C)NC(CC(F)(F)F)C(C)C.
What is the InChIKey of 1,1,1-trifluoro-4-methyl-N-propan-2-ylpentan-3-amine?
The InChIKey is OQMUVGUZEWNLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N/c1-6(2)8(13-7(3)4)5-9(10,11)12/h6-8,13H,5H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-methyl-N-propan-2-ylpentan-3-amine?
1,1,1-trifluoro-4-methyl-N-propan-2-ylpentan-3-amine has a molecular weight of 197.24 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methyl-N-propan-2-ylpentan-3-amine is sourced from PubChem (CID 21063755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).