2-(oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride

C16H16F4N2O — CID 145199895

IUPAC2-(oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(C#CCC(F)(F)F)ccc1NC1CCCCO1
InChIInChI=1S/C16H16F4N2O/c17-15(21)12-10-11(4-3-8-16(18,19)20)6-7-13(12)22-14-5-1-2-9-23-14/h6-7,10,14,21-22H,1-2,5,8-9H2/b21-15-
InChIKeyRNFZFSAKNABMDB-QNGOZBTKSA-N
MW328.31 g/mol
LogP4.22
Rot. Bonds3

About 2-(oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride

2-(oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride (PubChem CID 145199895) has the molecular formula C16H16F4N2O and a molecular weight of 328.31 g/mol. Its IUPAC name is 2-(oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride.

Molecular Properties

Compound Name2-(oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride
PubChem CID145199895
Molecular FormulaC16H16F4N2O
Molecular Weight328.31 g/mol
Exact Mass328.12
IUPAC Name2-(oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(C#CCC(F)(F)F)ccc1NC1CCCCO1
InChIInChI=1S/C16H16F4N2O/c17-15(21)12-10-11(4-3-8-16(18,19)20)6-7-13(12)22-14-5-1-2-9-23-14/h6-7,10,14,21-22H,1-2,5,8-9H2/b21-15-
InChIKeyRNFZFSAKNABMDB-QNGOZBTKSA-N
XLogP4.22
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride?
The IUPAC name of 2-(oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride (CID 145199895) is 2-(oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride.
What is the SMILES notation for 2-(oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride?
The canonical SMILES for 2-(oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(C#CCC(F)(F)F)ccc1NC1CCCCO1.
What is the InChIKey of 2-(oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride?
The InChIKey is RNFZFSAKNABMDB-QNGOZBTKSA-N. The full InChI is InChI=1S/C16H16F4N2O/c17-15(21)12-10-11(4-3-8-16(18,19)20)6-7-13(12)22-14-5-1-2-9-23-14/h6-7,10,14,21-22H,1-2,5,8-9H2/b21-15-.
What are the key properties of 2-(oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride?
2-(oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride has a molecular weight of 328.31 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylamino)-5-(4,4,4-trifluorobut-1-ynyl)benzenecarboximidoyl fluoride is sourced from PubChem (CID 145199895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).