4,4,4-trifluoro-3-(4-methylpentoxy)butan-1-amine

C10H20F3NO — CID 43753334

IUPAC4,4,4-trifluoro-3-(4-methylpentoxy)butan-1-amine
SMILESCC(C)CCCOC(CCN)C(F)(F)F
InChIInChI=1S/C10H20F3NO/c1-8(2)4-3-7-15-9(5-6-14)10(11,12)13/h8-9H,3-7,14H2,1-2H3
InChIKeyJFMJNFRGDFAQQI-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.72
Rot. Bonds7

About 4,4,4-trifluoro-3-(4-methylpentoxy)butan-1-amine

4,4,4-trifluoro-3-(4-methylpentoxy)butan-1-amine (PubChem CID 43753334) has the molecular formula C10H20F3NO and a molecular weight of 227.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-methylpentoxy)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-methylpentoxy)butan-1-amine
PubChem CID43753334
Molecular FormulaC10H20F3NO
Molecular Weight227.27 g/mol
Exact Mass227.15
IUPAC Name4,4,4-trifluoro-3-(4-methylpentoxy)butan-1-amine
SMILESCC(C)CCCOC(CCN)C(F)(F)F
InChIInChI=1S/C10H20F3NO/c1-8(2)4-3-7-15-9(5-6-14)10(11,12)13/h8-9H,3-7,14H2,1-2H3
InChIKeyJFMJNFRGDFAQQI-UHFFFAOYSA-N
XLogP2.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.72
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-(4-methylpentoxy)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(4-methylpentoxy)butan-1-amine (CID 43753334) is 4,4,4-trifluoro-3-(4-methylpentoxy)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-methylpentoxy)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(4-methylpentoxy)butan-1-amine is CC(C)CCCOC(CCN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(4-methylpentoxy)butan-1-amine?
The InChIKey is JFMJNFRGDFAQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3NO/c1-8(2)4-3-7-15-9(5-6-14)10(11,12)13/h8-9H,3-7,14H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-(4-methylpentoxy)butan-1-amine?
4,4,4-trifluoro-3-(4-methylpentoxy)butan-1-amine has a molecular weight of 227.27 g/mol, XLogP of 2.72, 7 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-(4-methylpentoxy)butan-1-amine is sourced from PubChem (CID 43753334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).