4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-2-methylbenzoic acid

C19H14Cl2F3NO2 — CID 67217999

IUPAC4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-2-methylbenzoic acid
SMILESCc1cc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)ccc1C(=O)O
InChIInChI=1S/C19H14Cl2F3NO2/c1-10-4-11(2-3-15(10)17(26)27)16-8-18(9-25-16,19(22,23)24)12-5-13(20)7-14(21)6-12/h2-7,9,16H,8H2,1H3,(H,26,27)
InChIKeyQHTLFDKZXDOENV-UHFFFAOYSA-N
MW416.23 g/mol
LogP6.02
Rot. Bonds3

About 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-2-methylbenzoic acid

4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-2-methylbenzoic acid (PubChem CID 67217999) has the molecular formula C19H14Cl2F3NO2 and a molecular weight of 416.23 g/mol. Its IUPAC name is 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-2-methylbenzoic acid
PubChem CID67217999
Molecular FormulaC19H14Cl2F3NO2
Molecular Weight416.23 g/mol
Exact Mass415.04
IUPAC Name4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-2-methylbenzoic acid
SMILESCc1cc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)ccc1C(=O)O
InChIInChI=1S/C19H14Cl2F3NO2/c1-10-4-11(2-3-15(10)17(26)27)16-8-18(9-25-16,19(22,23)24)12-5-13(20)7-14(21)6-12/h2-7,9,16H,8H2,1H3,(H,26,27)
InChIKeyQHTLFDKZXDOENV-UHFFFAOYSA-N
XLogP6.02
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.23
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-2-methylbenzoic acid (CID 67217999) is 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-2-methylbenzoic acid is Cc1cc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)ccc1C(=O)O.
What is the InChIKey of 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-2-methylbenzoic acid?
The InChIKey is QHTLFDKZXDOENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3NO2/c1-10-4-11(2-3-15(10)17(26)27)16-8-18(9-25-16,19(22,23)24)12-5-13(20)7-14(21)6-12/h2-7,9,16H,8H2,1H3,(H,26,27).
What are the key properties of 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-2-methylbenzoic acid?
4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-2-methylbenzoic acid has a molecular weight of 416.23 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 67217999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).