4-chloro-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole

C23H15ClF5NO — CID 10297729

IUPAC4-chloro-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1Cl
InChIInChI=1S/C23H15ClF5NO/c24-17-12-20(30-22(17)21-18(25)2-1-3-19(21)26)15-6-4-13(5-7-15)14-8-10-16(11-9-14)31-23(27,28)29/h1-11,17,20H,12H2
InChIKeyNXRMHLQNBWMGEG-UHFFFAOYSA-N
MW451.82 g/mol
LogP7.07
Rot. Bonds4

About 4-chloro-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole

4-chloro-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 10297729) has the molecular formula C23H15ClF5NO and a molecular weight of 451.82 g/mol. Its IUPAC name is 4-chloro-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name4-chloro-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
PubChem CID10297729
Molecular FormulaC23H15ClF5NO
Molecular Weight451.82 g/mol
Exact Mass451.08
IUPAC Name4-chloro-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
SMILESFc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1Cl
InChIInChI=1S/C23H15ClF5NO/c24-17-12-20(30-22(17)21-18(25)2-1-3-19(21)26)15-6-4-13(5-7-15)14-8-10-16(11-9-14)31-23(27,28)29/h1-11,17,20H,12H2
InChIKeyNXRMHLQNBWMGEG-UHFFFAOYSA-N
XLogP7.07
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.82
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 4-chloro-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole (CID 10297729) is 4-chloro-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 4-chloro-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 4-chloro-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is Fc1cccc(F)c1C1=NC(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1Cl.
What is the InChIKey of 4-chloro-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is NXRMHLQNBWMGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF5NO/c24-17-12-20(30-22(17)21-18(25)2-1-3-19(21)26)15-6-4-13(5-7-15)14-8-10-16(11-9-14)31-23(27,28)29/h1-11,17,20H,12H2.
What are the key properties of 4-chloro-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole?
4-chloro-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 451.82 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 10297729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).