ethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid

C20H18F3NO2 — CID 143217796

IUPACethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid
SMILESCC.O=C(O)c1ccc(-c2ccn(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C18H12F3NO2.C2H6/c19-18(20,21)15-5-7-16(8-6-15)22-10-9-14(11-22)12-1-3-13(4-2-12)17(23)24;1-2/h1-11H,(H,23,24);1-2H3
InChIKeyQMCOQUFWCFDKRK-UHFFFAOYSA-N
MW361.36 g/mol
LogP5.89
Rot. Bonds3

About ethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid

ethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid (PubChem CID 143217796) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is ethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Nameethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid
PubChem CID143217796
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Nameethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid
SMILESCC.O=C(O)c1ccc(-c2ccn(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C18H12F3NO2.C2H6/c19-18(20,21)15-5-7-16(8-6-15)22-10-9-14(11-22)12-1-3-13(4-2-12)17(23)24;1-2/h1-11H,(H,23,24);1-2H3
InChIKeyQMCOQUFWCFDKRK-UHFFFAOYSA-N
XLogP5.89
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.36
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid
CID 58156749
4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid
CID 58156697
3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226200
4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid
CID 58156909
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
4-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid
CID 175004307
4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid
CID 158031845
ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid
CID 169108803
4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid
CID 134080745
1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone
CID 102404575
ethane;4-(4-hydroxyphenyl)benzoic acid
CID 91010322
3-(4-carbamoylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 134611896

Frequently Asked Questions

What is the IUPAC name of ethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid?
The IUPAC name of ethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid (CID 143217796) is ethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid.
What is the SMILES notation for ethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid?
The canonical SMILES for ethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid is CC.O=C(O)c1ccc(-c2ccn(-c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of ethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid?
The InChIKey is QMCOQUFWCFDKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO2.C2H6/c19-18(20,21)15-5-7-16(8-6-15)22-10-9-14(11-22)12-1-3-13(4-2-12)17(23)24;1-2/h1-11H,(H,23,24);1-2H3.
What are the key properties of ethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid?
ethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid has a molecular weight of 361.36 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 143217796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).