2-methyl-2-[(3,3,3-trifluoropropylamino)methyl]butan-1-ol

C9H18F3NO — CID 81419844

IUPAC2-methyl-2-[(3,3,3-trifluoropropylamino)methyl]butan-1-ol
SMILESCCC(C)(CO)CNCCC(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-3-8(2,7-14)6-13-5-4-9(10,11)12/h13-14H,3-7H2,1-2H3
InChIKeyIQTGNGLLYHMIHS-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.94
Rot. Bonds6

About 2-methyl-2-[(3,3,3-trifluoropropylamino)methyl]butan-1-ol

2-methyl-2-[(3,3,3-trifluoropropylamino)methyl]butan-1-ol (PubChem CID 81419844) has the molecular formula C9H18F3NO and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-methyl-2-[(3,3,3-trifluoropropylamino)methyl]butan-1-ol.

Molecular Properties

Compound Name2-methyl-2-[(3,3,3-trifluoropropylamino)methyl]butan-1-ol
PubChem CID81419844
Molecular FormulaC9H18F3NO
Molecular Weight213.24 g/mol
Exact Mass213.13
IUPAC Name2-methyl-2-[(3,3,3-trifluoropropylamino)methyl]butan-1-ol
SMILESCCC(C)(CO)CNCCC(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-3-8(2,7-14)6-13-5-4-9(10,11)12/h13-14H,3-7H2,1-2H3
InChIKeyIQTGNGLLYHMIHS-UHFFFAOYSA-N
XLogP1.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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 2-methyl-2-[(3,3,3-trifluoropropylamino)methyl]butan-1-ol?
The IUPAC name of 2-methyl-2-[(3,3,3-trifluoropropylamino)methyl]butan-1-ol (CID 81419844) is 2-methyl-2-[(3,3,3-trifluoropropylamino)methyl]butan-1-ol.
What is the SMILES notation for 2-methyl-2-[(3,3,3-trifluoropropylamino)methyl]butan-1-ol?
The canonical SMILES for 2-methyl-2-[(3,3,3-trifluoropropylamino)methyl]butan-1-ol is CCC(C)(CO)CNCCC(F)(F)F.
What is the InChIKey of 2-methyl-2-[(3,3,3-trifluoropropylamino)methyl]butan-1-ol?
The InChIKey is IQTGNGLLYHMIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO/c1-3-8(2,7-14)6-13-5-4-9(10,11)12/h13-14H,3-7H2,1-2H3.
What are the key properties of 2-methyl-2-[(3,3,3-trifluoropropylamino)methyl]butan-1-ol?
2-methyl-2-[(3,3,3-trifluoropropylamino)methyl]butan-1-ol has a molecular weight of 213.24 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3,3,3-trifluoropropylamino)methyl]butan-1-ol is sourced from PubChem (CID 81419844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).