4,4,4-trifluoro-3-heptoxybutan-1-amine

C11H22F3NO — CID 43753329

IUPAC4,4,4-trifluoro-3-heptoxybutan-1-amine
SMILESCCCCCCCOC(CCN)C(F)(F)F
InChIInChI=1S/C11H22F3NO/c1-2-3-4-5-6-9-16-10(7-8-15)11(12,13)14/h10H,2-9,15H2,1H3
InChIKeyXYVTVIZUYZDLSW-UHFFFAOYSA-N
MW241.30 g/mol
LogP3.25
Rot. Bonds9

About 4,4,4-trifluoro-3-heptoxybutan-1-amine

4,4,4-trifluoro-3-heptoxybutan-1-amine (PubChem CID 43753329) has the molecular formula C11H22F3NO and a molecular weight of 241.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-heptoxybutan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-heptoxybutan-1-amine
PubChem CID43753329
Molecular FormulaC11H22F3NO
Molecular Weight241.30 g/mol
Exact Mass241.17
IUPAC Name4,4,4-trifluoro-3-heptoxybutan-1-amine
SMILESCCCCCCCOC(CCN)C(F)(F)F
InChIInChI=1S/C11H22F3NO/c1-2-3-4-5-6-9-16-10(7-8-15)11(12,13)14/h10H,2-9,15H2,1H3
InChIKeyXYVTVIZUYZDLSW-UHFFFAOYSA-N
XLogP3.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 53.25
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 4,4,4-trifluoro-3-heptoxybutan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-heptoxybutan-1-amine (CID 43753329) is 4,4,4-trifluoro-3-heptoxybutan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-heptoxybutan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-heptoxybutan-1-amine is CCCCCCCOC(CCN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-heptoxybutan-1-amine?
The InChIKey is XYVTVIZUYZDLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3NO/c1-2-3-4-5-6-9-16-10(7-8-15)11(12,13)14/h10H,2-9,15H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-heptoxybutan-1-amine?
4,4,4-trifluoro-3-heptoxybutan-1-amine has a molecular weight of 241.30 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-heptoxybutan-1-amine is sourced from PubChem (CID 43753329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).