3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-amine

C9H18F3NO — CID 115001840

IUPAC3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-amine
SMILESCC(C)C(C)(N)CCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-7(2)8(3,13)4-5-14-6-9(10,11)12/h7H,4-6,13H2,1-3H3
InChIKeyKQSISZTZPOUISC-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.33
Rot. Bonds5

About 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-amine

3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-amine (PubChem CID 115001840) has the molecular formula C9H18F3NO and a molecular weight of 213.24 g/mol. Its IUPAC name is 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-amine.

Molecular Properties

Compound Name3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-amine
PubChem CID115001840
Molecular FormulaC9H18F3NO
Molecular Weight213.24 g/mol
Exact Mass213.13
IUPAC Name3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-amine
SMILESCC(C)C(C)(N)CCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-7(2)8(3,13)4-5-14-6-9(10,11)12/h7H,4-6,13H2,1-3H3
InChIKeyKQSISZTZPOUISC-UHFFFAOYSA-N
XLogP2.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-amine?
The IUPAC name of 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-amine (CID 115001840) is 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-amine.
What is the SMILES notation for 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-amine?
The canonical SMILES for 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-amine is CC(C)C(C)(N)CCOCC(F)(F)F.
What is the InChIKey of 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-amine?
The InChIKey is KQSISZTZPOUISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO/c1-7(2)8(3,13)4-5-14-6-9(10,11)12/h7H,4-6,13H2,1-3H3.
What are the key properties of 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-amine?
3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-amine has a molecular weight of 213.24 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-amine is sourced from PubChem (CID 115001840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).