3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate

C11H8ClF3O3 — CID 91093916

IUPAC3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate
SMILESO=COCC=Cc1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C11H8ClF3O3/c12-10-6-9(18-11(13,14)15)4-3-8(10)2-1-5-17-7-16/h1-4,6-7H,5H2
InChIKeyDBPSCERLQVLINE-UHFFFAOYSA-N
MW280.63 g/mol
LogP3.42
Rot. Bonds5

About 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate

3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate (PubChem CID 91093916) has the molecular formula C11H8ClF3O3 and a molecular weight of 280.63 g/mol. Its IUPAC name is 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate.

Molecular Properties

Compound Name3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate
PubChem CID91093916
Molecular FormulaC11H8ClF3O3
Molecular Weight280.63 g/mol
Exact Mass280.01
IUPAC Name3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate
SMILESO=COCC=Cc1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C11H8ClF3O3/c12-10-6-9(18-11(13,14)15)4-3-8(10)2-1-5-17-7-16/h1-4,6-7H,5H2
InChIKeyDBPSCERLQVLINE-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.63
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169456006
3-(2,4-dichlorophenyl)prop-2-enyl formate
CID 90884165
4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol
CID 170479175
[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate
CID 173173507
3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 169482535
[2,5-bis(trifluoromethoxy)phenyl]methyl formate
CID 87851559
3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 169464324
4-[2-fluoro-4-(trifluoromethoxy)phenyl]but-3-en-1-ol
CID 170477398
3-[2-amino-4-(trifluoromethoxy)phenyl]prop-2-en-1-ol
CID 169454110
(E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal
CID 87333465
1-chloro-2-ethyl-4-(trifluoromethoxy)benzene
CID 70889099
4-[4-(trifluoromethoxy)phenyl]but-3-enal
CID 90952053

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate?
The IUPAC name of 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate (CID 91093916) is 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate.
What is the SMILES notation for 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate?
The canonical SMILES for 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate is O=COCC=Cc1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate?
The InChIKey is DBPSCERLQVLINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O3/c12-10-6-9(18-11(13,14)15)4-3-8(10)2-1-5-17-7-16/h1-4,6-7H,5H2.
What are the key properties of 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate?
3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate has a molecular weight of 280.63 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate is sourced from PubChem (CID 91093916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).