[(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate

C18H10F9NO2 — CID 2740466

IUPAC[(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(ON=C(Cc1ccccc1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H10F9NO2/c19-16(20,21)12-7-11(8-13(9-12)17(22,23)24)15(29)30-28-14(18(25,26)27)6-10-4-2-1-3-5-10/h1-5,7-9H,6H2
InChIKeyCQPGCUFKSMXHIQ-UHFFFAOYSA-N
MW443.27 g/mol
LogP6.04
Rot. Bonds4

About [(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate

[(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 2740466) has the molecular formula C18H10F9NO2 and a molecular weight of 443.27 g/mol. Its IUPAC name is [(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate
PubChem CID2740466
Molecular FormulaC18H10F9NO2
Molecular Weight443.27 g/mol
Exact Mass443.06
IUPAC Name[(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(ON=C(Cc1ccccc1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H10F9NO2/c19-16(20,21)12-7-11(8-13(9-12)17(22,23)24)15(29)30-28-14(18(25,26)27)6-10-4-2-1-3-5-10/h1-5,7-9H,6H2
InChIKeyCQPGCUFKSMXHIQ-UHFFFAOYSA-N
XLogP6.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.27
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate (CID 2740466) is [(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate is O=C(ON=C(Cc1ccccc1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is CQPGCUFKSMXHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F9NO2/c19-16(20,21)12-7-11(8-13(9-12)17(22,23)24)15(29)30-28-14(18(25,26)27)6-10-4-2-1-3-5-10/h1-5,7-9H,6H2.
What are the key properties of [(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate?
[(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 443.27 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,1,1-trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 2740466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).