5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole

C18H13ClF3N — CID 159221024

IUPAC5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole
SMILESFC(F)(F)c1ccc(C2=NC(CCl)=C(c3ccccc3)C2)cc1
InChIInChI=1S/C18H13ClF3N/c19-11-17-15(12-4-2-1-3-5-12)10-16(23-17)13-6-8-14(9-7-13)18(20,21)22/h1-9H,10-11H2
InChIKeyKRRKBFKKAGGVOX-UHFFFAOYSA-N
MW335.76 g/mol
LogP5.55
Rot. Bonds3

About 5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole

5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole (PubChem CID 159221024) has the molecular formula C18H13ClF3N and a molecular weight of 335.76 g/mol. Its IUPAC name is 5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole.

Molecular Properties

Compound Name5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole
PubChem CID159221024
Molecular FormulaC18H13ClF3N
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole
SMILESFC(F)(F)c1ccc(C2=NC(CCl)=C(c3ccccc3)C2)cc1
InChIInChI=1S/C18H13ClF3N/c19-11-17-15(12-4-2-1-3-5-12)10-16(23-17)13-6-8-14(9-7-13)18(20,21)22/h1-9H,10-11H2
InChIKeyKRRKBFKKAGGVOX-UHFFFAOYSA-N
XLogP5.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.76
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one
CID 69179510
2-phenyl-4-(trifluoromethyl)-3H-1,5-benzodiazepine
CID 690692
2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one
CID 139926140
2,3,6-triphenyl-4,5-bis[4-(trifluoromethyl)phenyl]pyridine
CID 102130644
2-[4-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-f][1,10]phenanthroline
CID 159585735
4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole
CID 142936437
trifluoromethylbenzene;dihydrochloride
CID 171928889
phosphane;trifluoromethylbenzene
CID 175486194
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
N,N-bis[4-(trifluoromethyl)phenyl]-4-[4-(4-triphenylsilylphenyl)phenyl]aniline
CID 163737553
2,8-diphenyl-5,11-bis(4-phenylphenyl)-6,12-bis[4-(trifluoromethyl)phenyl]tetracene;2,8-diphenyl-5,6,11,12-tetrakis(4-phenylphenyl)tetracene
CID 161431983
2,8-diphenyl-5,11-bis(4-phenylphenyl)-6,12-bis[4-(trifluoromethyl)phenyl]tetracene
CID 23542883

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole?
The IUPAC name of 5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole (CID 159221024) is 5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole.
What is the SMILES notation for 5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole?
The canonical SMILES for 5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole is FC(F)(F)c1ccc(C2=NC(CCl)=C(c3ccccc3)C2)cc1.
What is the InChIKey of 5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole?
The InChIKey is KRRKBFKKAGGVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N/c19-11-17-15(12-4-2-1-3-5-12)10-16(23-17)13-6-8-14(9-7-13)18(20,21)22/h1-9H,10-11H2.
What are the key properties of 5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole?
5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole has a molecular weight of 335.76 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole is sourced from PubChem (CID 159221024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).