1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate

C10H8ClF3O3 — CID 90353996

IUPAC1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate
SMILESCC(Cl)OC(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8ClF3O3/c1-6(11)16-9(15)17-8-4-2-7(3-5-8)10(12,13)14/h2-6H,1H3
InChIKeyCGEXYKASXAYGCT-UHFFFAOYSA-N
MW268.62 g/mol
LogP3.81
Rot. Bonds2

About 1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate

1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate (PubChem CID 90353996) has the molecular formula C10H8ClF3O3 and a molecular weight of 268.62 g/mol. Its IUPAC name is 1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate.

Molecular Properties

Compound Name1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate
PubChem CID90353996
Molecular FormulaC10H8ClF3O3
Molecular Weight268.62 g/mol
Exact Mass268.01
IUPAC Name1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate
SMILESCC(Cl)OC(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8ClF3O3/c1-6(11)16-9(15)17-8-4-2-7(3-5-8)10(12,13)14/h2-6H,1H3
InChIKeyCGEXYKASXAYGCT-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
1-chloroethyl [2-(trifluoromethyl)phenyl] carbonate
CID 86731840
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
[4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate
CID 154714021
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid
CID 154384674
methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
CID 150992309
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
[4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate
CID 56838966

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate?
The IUPAC name of 1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate (CID 90353996) is 1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate.
What is the SMILES notation for 1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate?
The canonical SMILES for 1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate is CC(Cl)OC(=O)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate?
The InChIKey is CGEXYKASXAYGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O3/c1-6(11)16-9(15)17-8-4-2-7(3-5-8)10(12,13)14/h2-6H,1H3.
What are the key properties of 1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate?
1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate has a molecular weight of 268.62 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate is sourced from PubChem (CID 90353996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).