3-(3,3-dimethylbutylamino)-1,1,1-trifluoropropan-2-ol

C9H18F3NO — CID 104704528

IUPAC3-(3,3-dimethylbutylamino)-1,1,1-trifluoropropan-2-ol
SMILESCC(C)(C)CCNCC(O)C(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-8(2,3)4-5-13-6-7(14)9(10,11)12/h7,13-14H,4-6H2,1-3H3
InChIKeyVEDBJMYNBYRZRU-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.94
Rot. Bonds4

About 3-(3,3-dimethylbutylamino)-1,1,1-trifluoropropan-2-ol

3-(3,3-dimethylbutylamino)-1,1,1-trifluoropropan-2-ol (PubChem CID 104704528) has the molecular formula C9H18F3NO and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-(3,3-dimethylbutylamino)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(3,3-dimethylbutylamino)-1,1,1-trifluoropropan-2-ol
PubChem CID104704528
Molecular FormulaC9H18F3NO
Molecular Weight213.24 g/mol
Exact Mass213.13
IUPAC Name3-(3,3-dimethylbutylamino)-1,1,1-trifluoropropan-2-ol
SMILESCC(C)(C)CCNCC(O)C(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-8(2,3)4-5-13-6-7(14)9(10,11)12/h7,13-14H,4-6H2,1-3H3
InChIKeyVEDBJMYNBYRZRU-UHFFFAOYSA-N
XLogP1.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
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-(3,3-dimethylbutylamino)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(3,3-dimethylbutylamino)-1,1,1-trifluoropropan-2-ol (CID 104704528) is 3-(3,3-dimethylbutylamino)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(3,3-dimethylbutylamino)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(3,3-dimethylbutylamino)-1,1,1-trifluoropropan-2-ol is CC(C)(C)CCNCC(O)C(F)(F)F.
What is the InChIKey of 3-(3,3-dimethylbutylamino)-1,1,1-trifluoropropan-2-ol?
The InChIKey is VEDBJMYNBYRZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO/c1-8(2,3)4-5-13-6-7(14)9(10,11)12/h7,13-14H,4-6H2,1-3H3.
What are the key properties of 3-(3,3-dimethylbutylamino)-1,1,1-trifluoropropan-2-ol?
3-(3,3-dimethylbutylamino)-1,1,1-trifluoropropan-2-ol has a molecular weight of 213.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutylamino)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 104704528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).