[4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid

C16H13F4NO4 — CID 159259690

IUPAC[4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cc(F)ccc2OC(N)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12FNO2.C2HF3O2/c1-9-2-4-10(5-3-9)12-8-11(15)6-7-13(12)18-14(16)17;3-2(4,5)1(6)7/h2-8H,1H3,(H2,16,17);(H,6,7)
InChIKeyKWIQYOQBKGQJSB-UHFFFAOYSA-N
MW359.28 g/mol
LogP3.89
Rot. Bonds2

About [4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid

[4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid (PubChem CID 159259690) has the molecular formula C16H13F4NO4 and a molecular weight of 359.28 g/mol. Its IUPAC name is [4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid
PubChem CID159259690
Molecular FormulaC16H13F4NO4
Molecular Weight359.28 g/mol
Exact Mass359.08
IUPAC Name[4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cc(F)ccc2OC(N)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12FNO2.C2HF3O2/c1-9-2-4-10(5-3-9)12-8-11(15)6-7-13(12)18-14(16)17;3-2(4,5)1(6)7/h2-8H,1H3,(H2,16,17);(H,6,7)
InChIKeyKWIQYOQBKGQJSB-UHFFFAOYSA-N
XLogP3.89
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid (CID 159259690) is [4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid is Cc1ccc(-c2cc(F)ccc2OC(N)=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is KWIQYOQBKGQJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2.C2HF3O2/c1-9-2-4-10(5-3-9)12-8-11(15)6-7-13(12)18-14(16)17;3-2(4,5)1(6)7/h2-8H,1H3,(H2,16,17);(H,6,7).
What are the key properties of [4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid?
[4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 359.28 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(4-methylphenyl)phenyl] carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159259690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).