but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate

C12H13F3O3 — CID 160721930

IUPACbut-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate
SMILESC=CCC.O=C(O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C8H5F3O3.C4H8/c9-8(10,11)5-3-1-2-4-6(5)14-7(12)13;1-3-4-2/h1-4H,(H,12,13);3H,1,4H2,2H3
InChIKeyRTFFNDZATAILBZ-UHFFFAOYSA-N
MW262.23 g/mol
LogP4.34
Rot. Bonds2

About but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate

but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate (PubChem CID 160721930) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Namebut-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate
PubChem CID160721930
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Namebut-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate
SMILESC=CCC.O=C(O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C8H5F3O3.C4H8/c9-8(10,11)5-3-1-2-4-6(5)14-7(12)13;1-3-4-2/h1-4H,(H,12,13);3H,1,4H2,2H3
InChIKeyRTFFNDZATAILBZ-UHFFFAOYSA-N
XLogP4.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate
CID 90195229
octyl [2-(trifluoromethyl)phenyl] carbonate
CID 154202419
2,2-difluoro-2-[2-(trifluoromethyl)phenoxy]acetic acid
CID 43651852
1-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 62041643
[2-(trifluoromethyl)phenyl] 2-propylheptanoate
CID 150187498
1-chloroethyl [2-(trifluoromethyl)phenyl] carbonate
CID 86731840
ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate
CID 13459159
ethyl 3-[2-(trifluoromethyl)phenoxy]propanoate
CID 43365238
prop-2-enyl 2-carboxyoxybenzoate
CID 68885826
5-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 43793519
1-methoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-one
CID 107507935
1-tert-butyl-2-prop-2-enoxybenzene
CID 637356

Frequently Asked Questions

What is the IUPAC name of but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate?
The IUPAC name of but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate (CID 160721930) is but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate.
What is the SMILES notation for but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate?
The canonical SMILES for but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate is C=CCC.O=C(O)Oc1ccccc1C(F)(F)F.
What is the InChIKey of but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate?
The InChIKey is RTFFNDZATAILBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O3.C4H8/c9-8(10,11)5-3-1-2-4-6(5)14-7(12)13;1-3-4-2/h1-4H,(H,12,13);3H,1,4H2,2H3.
What are the key properties of but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate?
but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate has a molecular weight of 262.23 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;[2-(trifluoromethyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 160721930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).