1-(trifluoromethoxy)butan-1-amine

C5H10F3NO — CID 158341195

IUPAC1-(trifluoromethoxy)butan-1-amine
SMILESCCCC(N)OC(F)(F)F
InChIInChI=1S/C5H10F3NO/c1-2-3-4(9)10-5(6,7)8/h4H,2-3,9H2,1H3
InChIKeyGREIHFCDCZQWPQ-UHFFFAOYSA-N
MW157.13 g/mol
LogP1.61
Rot. Bonds3

About 1-(trifluoromethoxy)butan-1-amine

1-(trifluoromethoxy)butan-1-amine (PubChem CID 158341195) has the molecular formula C5H10F3NO and a molecular weight of 157.13 g/mol. Its IUPAC name is 1-(trifluoromethoxy)butan-1-amine.

Molecular Properties

Compound Name1-(trifluoromethoxy)butan-1-amine
PubChem CID158341195
Molecular FormulaC5H10F3NO
Molecular Weight157.13 g/mol
Exact Mass157.07
IUPAC Name1-(trifluoromethoxy)butan-1-amine
SMILESCCCC(N)OC(F)(F)F
InChIInChI=1S/C5H10F3NO/c1-2-3-4(9)10-5(6,7)8/h4H,2-3,9H2,1H3
InChIKeyGREIHFCDCZQWPQ-UHFFFAOYSA-N
XLogP1.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethoxy)butan-1-amine?
The IUPAC name of 1-(trifluoromethoxy)butan-1-amine (CID 158341195) is 1-(trifluoromethoxy)butan-1-amine.
What is the SMILES notation for 1-(trifluoromethoxy)butan-1-amine?
The canonical SMILES for 1-(trifluoromethoxy)butan-1-amine is CCCC(N)OC(F)(F)F.
What is the InChIKey of 1-(trifluoromethoxy)butan-1-amine?
The InChIKey is GREIHFCDCZQWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3NO/c1-2-3-4(9)10-5(6,7)8/h4H,2-3,9H2,1H3.
What are the key properties of 1-(trifluoromethoxy)butan-1-amine?
1-(trifluoromethoxy)butan-1-amine has a molecular weight of 157.13 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethoxy)butan-1-amine is sourced from PubChem (CID 158341195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).