6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide

C17H11F4NO3 — CID 4905050

IUPAC6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2cccc(C(F)(F)F)c2)Cc2cc(F)ccc21
InChIInChI=1S/C17H11F4NO3/c18-11-4-5-13-9(6-11)7-14(25-16(13)24)15(23)22-12-3-1-2-10(8-12)17(19,20)21/h1-6,8,14H,7H2,(H,22,23)
InChIKeyOLJXAGPMMHUDNH-UHFFFAOYSA-N
MW353.27 g/mol
LogP3.56
Rot. Bonds2

About 6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide

6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4905050) has the molecular formula C17H11F4NO3 and a molecular weight of 353.27 g/mol. Its IUPAC name is 6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
PubChem CID4905050
Molecular FormulaC17H11F4NO3
Molecular Weight353.27 g/mol
Exact Mass353.07
IUPAC Name6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2cccc(C(F)(F)F)c2)Cc2cc(F)ccc21
InChIInChI=1S/C17H11F4NO3/c18-11-4-5-13-9(6-11)7-14(25-16(13)24)15(23)22-12-3-1-2-10(8-12)17(19,20)21/h1-6,8,14H,7H2,(H,22,23)
InChIKeyOLJXAGPMMHUDNH-UHFFFAOYSA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-ethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 4906516
6-fluoro-N-(4-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906421
N-(4-fluorophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide
CID 4909938
methyl 2-[(6-fluoro-1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate
CID 4904004
N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4904890
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51330100
N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906792
N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4870540
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
1-(4-fluorophenyl)-2,6-dioxo-N-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 78444206

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide (CID 4905050) is 6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)Nc2cccc(C(F)(F)F)c2)Cc2cc(F)ccc21.
What is the InChIKey of 6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is OLJXAGPMMHUDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NO3/c18-11-4-5-13-9(6-11)7-14(25-16(13)24)15(23)22-12-3-1-2-10(8-12)17(19,20)21/h1-6,8,14H,7H2,(H,22,23).
What are the key properties of 6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide?
6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 353.27 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4905050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).