[4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate

C15H11F3O3 — CID 151936127

IUPAC[4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate
SMILESCc1ccc(OC(=O)O)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C15H11F3O3/c1-9-2-7-13(21-14(19)20)12(8-9)10-3-5-11(6-4-10)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeySZVCMUWJJGJEQV-UHFFFAOYSA-N
MW296.24 g/mol
LogP4.74
Rot. Bonds2

About [4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate

[4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate (PubChem CID 151936127) has the molecular formula C15H11F3O3 and a molecular weight of 296.24 g/mol. Its IUPAC name is [4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate
PubChem CID151936127
Molecular FormulaC15H11F3O3
Molecular Weight296.24 g/mol
Exact Mass296.07
IUPAC Name[4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate
SMILESCc1ccc(OC(=O)O)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C15H11F3O3/c1-9-2-7-13(21-14(19)20)12(8-9)10-3-5-11(6-4-10)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeySZVCMUWJJGJEQV-UHFFFAOYSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-phenylphenyl) hydrogen carbonate
CID 22141660
[4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate
CID 54216308
(4-methyl-2-phenylphenyl) carbamate
CID 68986573
2-[4-(2-methoxy-5-methylphenyl)phenyl]-2-methylpropanoic acid
CID 82039191
4-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53218469
[4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid
CID 159259690
(2,4-diphenylphenyl) hydrogen carbonate
CID 121292233
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
1,4-dimethyl-2-[2-[4-(trifluoromethyl)phenyl]phenyl]benzene
CID 139967906
4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine
CID 142535512
[2-(3,5-dimethylphenyl)phenyl] hydrogen carbonate
CID 150346527
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate (CID 151936127) is [4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate is Cc1ccc(OC(=O)O)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate?
The InChIKey is SZVCMUWJJGJEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O3/c1-9-2-7-13(21-14(19)20)12(8-9)10-3-5-11(6-4-10)15(16,17)18/h2-8H,1H3,(H,19,20).
What are the key properties of [4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate?
[4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate has a molecular weight of 296.24 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 151936127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).