(4-nitrophenyl)-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]methanone

C12H5F5N2O3S — CID 87299457

IUPAC(4-nitrophenyl)-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1nc(C(F)(F)C(F)(F)F)cs1
InChIInChI=1S/C12H5F5N2O3S/c13-11(14,12(15,16)17)8-5-23-10(18-8)9(20)6-1-3-7(4-2-6)19(21)22/h1-5H
InChIKeyNCJMKMXJMFCIKJ-UHFFFAOYSA-N
MW352.24 g/mol
LogP3.94
Rot. Bonds4

About (4-nitrophenyl)-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]methanone

(4-nitrophenyl)-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]methanone (PubChem CID 87299457) has the molecular formula C12H5F5N2O3S and a molecular weight of 352.24 g/mol. Its IUPAC name is (4-nitrophenyl)-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]methanone
PubChem CID87299457
Molecular FormulaC12H5F5N2O3S
Molecular Weight352.24 g/mol
Exact Mass351.99
IUPAC Name(4-nitrophenyl)-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1nc(C(F)(F)C(F)(F)F)cs1
InChIInChI=1S/C12H5F5N2O3S/c13-11(14,12(15,16)17)8-5-23-10(18-8)9(20)6-1-3-7(4-2-6)19(21)22/h1-5H
InChIKeyNCJMKMXJMFCIKJ-UHFFFAOYSA-N
XLogP3.94
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]methanone (CID 87299457) is (4-nitrophenyl)-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)c1nc(C(F)(F)C(F)(F)F)cs1.
What is the InChIKey of (4-nitrophenyl)-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]methanone?
The InChIKey is NCJMKMXJMFCIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F5N2O3S/c13-11(14,12(15,16)17)8-5-23-10(18-8)9(20)6-1-3-7(4-2-6)19(21)22/h1-5H.
What are the key properties of (4-nitrophenyl)-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]methanone?
(4-nitrophenyl)-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]methanone has a molecular weight of 352.24 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 87299457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).