(4-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate

C10H5ClF5NO4 — CID 91710609

IUPAC(4-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCc1ccc(Cl)cc1[N+](=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5ClF5NO4/c11-6-2-1-5(7(3-6)17(19)20)4-21-8(18)9(12,13)10(14,15)16/h1-3H,4H2
InChIKeyCPLJKMAFMPNFAA-UHFFFAOYSA-N
MW333.60 g/mol
LogP3.49
Rot. Bonds4

About (4-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate

(4-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91710609) has the molecular formula C10H5ClF5NO4 and a molecular weight of 333.60 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91710609
Molecular FormulaC10H5ClF5NO4
Molecular Weight333.60 g/mol
Exact Mass332.98
IUPAC Name(4-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCc1ccc(Cl)cc1[N+](=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5ClF5NO4/c11-6-2-1-5(7(3-6)17(19)20)4-21-8(18)9(12,13)10(14,15)16/h1-3H,4H2
InChIKeyCPLJKMAFMPNFAA-UHFFFAOYSA-N
XLogP3.49
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.60
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (4-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate (CID 91710609) is (4-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (4-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (4-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate is O=C(OCc1ccc(Cl)cc1[N+](=O)[O-])C(F)(F)C(F)(F)F.
What is the InChIKey of (4-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is CPLJKMAFMPNFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF5NO4/c11-6-2-1-5(7(3-6)17(19)20)4-21-8(18)9(12,13)10(14,15)16/h1-3H,4H2.
What are the key properties of (4-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate?
(4-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 333.60 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91710609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).