(4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate

C9H3ClF4O2 — CID 59129854

IUPAC(4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate
SMILES[2H]c1c(F)c(F)c(OC(=O)C(=C)Cl)c(F)c1F
InChIInChI=1S/C9H3ClF4O2/c1-3(10)9(15)16-8-6(13)4(11)2-5(12)7(8)14/h2H,1H2/i2D
InChIKeyDSOOGZZENSAIJM-VMNATFBRSA-N
MW255.57 g/mol
LogP2.90
Rot. Bonds2

About (4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate

(4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate (PubChem CID 59129854) has the molecular formula C9H3ClF4O2 and a molecular weight of 255.57 g/mol. Its IUPAC name is (4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate.

Molecular Properties

Compound Name(4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate
PubChem CID59129854
Molecular FormulaC9H3ClF4O2
Molecular Weight255.57 g/mol
Exact Mass254.98
IUPAC Name(4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate
SMILES[2H]c1c(F)c(F)c(OC(=O)C(=C)Cl)c(F)c1F
InChIInChI=1S/C9H3ClF4O2/c1-3(10)9(15)16-8-6(13)4(11)2-5(12)7(8)14/h2H,1H2/i2D
InChIKeyDSOOGZZENSAIJM-VMNATFBRSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.57
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate?
The IUPAC name of (4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate (CID 59129854) is (4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate.
What is the SMILES notation for (4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate?
The canonical SMILES for (4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate is [2H]c1c(F)c(F)c(OC(=O)C(=C)Cl)c(F)c1F.
What is the InChIKey of (4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate?
The InChIKey is DSOOGZZENSAIJM-VMNATFBRSA-N. The full InChI is InChI=1S/C9H3ClF4O2/c1-3(10)9(15)16-8-6(13)4(11)2-5(12)7(8)14/h2H,1H2/i2D.
What are the key properties of (4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate?
(4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate has a molecular weight of 255.57 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-deuterio-2,3,5,6-tetrafluorophenyl) 2-chloroprop-2-enoate is sourced from PubChem (CID 59129854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).