2-chloro-N-(4,4,4-trifluorobutyl)furan-3-carboxamide

C9H9ClF3NO2 — CID 106687087

IUPAC2-chloro-N-(4,4,4-trifluorobutyl)furan-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1ccoc1Cl
InChIInChI=1S/C9H9ClF3NO2/c10-7-6(2-5-16-7)8(15)14-4-1-3-9(11,12)13/h2,5H,1,3-4H2,(H,14,15)
InChIKeyBDKNOBANQYBYQU-UHFFFAOYSA-N
MW255.62 g/mol
LogP3.01
Rot. Bonds4

About 2-chloro-N-(4,4,4-trifluorobutyl)furan-3-carboxamide

2-chloro-N-(4,4,4-trifluorobutyl)furan-3-carboxamide (PubChem CID 106687087) has the molecular formula C9H9ClF3NO2 and a molecular weight of 255.62 g/mol. Its IUPAC name is 2-chloro-N-(4,4,4-trifluorobutyl)furan-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(4,4,4-trifluorobutyl)furan-3-carboxamide
PubChem CID106687087
Molecular FormulaC9H9ClF3NO2
Molecular Weight255.62 g/mol
Exact Mass255.03
IUPAC Name2-chloro-N-(4,4,4-trifluorobutyl)furan-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1ccoc1Cl
InChIInChI=1S/C9H9ClF3NO2/c10-7-6(2-5-16-7)8(15)14-4-1-3-9(11,12)13/h2,5H,1,3-4H2,(H,14,15)
InChIKeyBDKNOBANQYBYQU-UHFFFAOYSA-N
XLogP3.01
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.62
LogP ≤ 53.01
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 2-chloro-N-(4,4,4-trifluorobutyl)furan-3-carboxamide?
The IUPAC name of 2-chloro-N-(4,4,4-trifluorobutyl)furan-3-carboxamide (CID 106687087) is 2-chloro-N-(4,4,4-trifluorobutyl)furan-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(4,4,4-trifluorobutyl)furan-3-carboxamide?
The canonical SMILES for 2-chloro-N-(4,4,4-trifluorobutyl)furan-3-carboxamide is O=C(NCCCC(F)(F)F)c1ccoc1Cl.
What is the InChIKey of 2-chloro-N-(4,4,4-trifluorobutyl)furan-3-carboxamide?
The InChIKey is BDKNOBANQYBYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO2/c10-7-6(2-5-16-7)8(15)14-4-1-3-9(11,12)13/h2,5H,1,3-4H2,(H,14,15).
What are the key properties of 2-chloro-N-(4,4,4-trifluorobutyl)furan-3-carboxamide?
2-chloro-N-(4,4,4-trifluorobutyl)furan-3-carboxamide has a molecular weight of 255.62 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,4,4-trifluorobutyl)furan-3-carboxamide is sourced from PubChem (CID 106687087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).