(1,1,1-trichloro-2-methylpropan-2-yl) formate

C5H7Cl3O2 — CID 22027716

IUPAC(1,1,1-trichloro-2-methylpropan-2-yl) formate
SMILESCC(C)(OC=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O2/c1-4(2,10-3-9)5(6,7)8/h3H,1-2H3
InChIKeyFFLMBSKHGZSWGA-UHFFFAOYSA-N
MW205.47 g/mol
LogP2.31
Rot. Bonds2

About (1,1,1-trichloro-2-methylpropan-2-yl) formate

(1,1,1-trichloro-2-methylpropan-2-yl) formate (PubChem CID 22027716) has the molecular formula C5H7Cl3O2 and a molecular weight of 205.47 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) formate.

Molecular Properties

Compound Name(1,1,1-trichloro-2-methylpropan-2-yl) formate
PubChem CID22027716
Molecular FormulaC5H7Cl3O2
Molecular Weight205.47 g/mol
Exact Mass203.95
IUPAC Name(1,1,1-trichloro-2-methylpropan-2-yl) formate
SMILESCC(C)(OC=O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O2/c1-4(2,10-3-9)5(6,7)8/h3H,1-2H3
InChIKeyFFLMBSKHGZSWGA-UHFFFAOYSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) formate?
The IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) formate (CID 22027716) is (1,1,1-trichloro-2-methylpropan-2-yl) formate.
What is the SMILES notation for (1,1,1-trichloro-2-methylpropan-2-yl) formate?
The canonical SMILES for (1,1,1-trichloro-2-methylpropan-2-yl) formate is CC(C)(OC=O)C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl) formate?
The InChIKey is FFLMBSKHGZSWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3O2/c1-4(2,10-3-9)5(6,7)8/h3H,1-2H3.
What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) formate?
(1,1,1-trichloro-2-methylpropan-2-yl) formate has a molecular weight of 205.47 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-2-methylpropan-2-yl) formate is sourced from PubChem (CID 22027716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).