4-[5-(trifluoromethyl)furan-3-yl]butan-1-amine

C9H12F3NO — CID 82395757

IUPAC4-[5-(trifluoromethyl)furan-3-yl]butan-1-amine
SMILESNCCCCc1coc(C(F)(F)F)c1
InChIInChI=1S/C9H12F3NO/c10-9(11,12)8-5-7(6-14-8)3-1-2-4-13/h5-6H,1-4,13H2
InChIKeyJCHVVYWPKAKKGK-UHFFFAOYSA-N
MW207.19 g/mol
LogP2.58
Rot. Bonds4

About 4-[5-(trifluoromethyl)furan-3-yl]butan-1-amine

4-[5-(trifluoromethyl)furan-3-yl]butan-1-amine (PubChem CID 82395757) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)furan-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)furan-3-yl]butan-1-amine
PubChem CID82395757
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name4-[5-(trifluoromethyl)furan-3-yl]butan-1-amine
SMILESNCCCCc1coc(C(F)(F)F)c1
InChIInChI=1S/C9H12F3NO/c10-9(11,12)8-5-7(6-14-8)3-1-2-4-13/h5-6H,1-4,13H2
InChIKeyJCHVVYWPKAKKGK-UHFFFAOYSA-N
XLogP2.58
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.58
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-[5-(trifluoromethyl)furan-3-yl]butan-1-amine?
The IUPAC name of 4-[5-(trifluoromethyl)furan-3-yl]butan-1-amine (CID 82395757) is 4-[5-(trifluoromethyl)furan-3-yl]butan-1-amine.
What is the SMILES notation for 4-[5-(trifluoromethyl)furan-3-yl]butan-1-amine?
The canonical SMILES for 4-[5-(trifluoromethyl)furan-3-yl]butan-1-amine is NCCCCc1coc(C(F)(F)F)c1.
What is the InChIKey of 4-[5-(trifluoromethyl)furan-3-yl]butan-1-amine?
The InChIKey is JCHVVYWPKAKKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO/c10-9(11,12)8-5-7(6-14-8)3-1-2-4-13/h5-6H,1-4,13H2.
What are the key properties of 4-[5-(trifluoromethyl)furan-3-yl]butan-1-amine?
4-[5-(trifluoromethyl)furan-3-yl]butan-1-amine has a molecular weight of 207.19 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)furan-3-yl]butan-1-amine is sourced from PubChem (CID 82395757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).