1-[4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine

C18H15BrCl2F3N — CID 58218905

IUPAC1-[4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CCN(c2ccc(CBr)cc2)C1
InChIInChI=1S/C18H15BrCl2F3N/c19-10-12-1-3-16(4-2-12)25-6-5-17(11-25,18(22,23)24)13-7-14(20)9-15(21)8-13/h1-4,7-9H,5-6,10-11H2
InChIKeyYWGXPAPQLMMKPR-UHFFFAOYSA-N
MW453.13 g/mol
LogP6.60
Rot. Bonds3

About 1-[4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine

1-[4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine (PubChem CID 58218905) has the molecular formula C18H15BrCl2F3N and a molecular weight of 453.13 g/mol. Its IUPAC name is 1-[4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name1-[4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine
PubChem CID58218905
Molecular FormulaC18H15BrCl2F3N
Molecular Weight453.13 g/mol
Exact Mass450.97
IUPAC Name1-[4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CCN(c2ccc(CBr)cc2)C1
InChIInChI=1S/C18H15BrCl2F3N/c19-10-12-1-3-16(4-2-12)25-6-5-17(11-25,18(22,23)24)13-7-14(20)9-15(21)8-13/h1-4,7-9H,5-6,10-11H2
InChIKeyYWGXPAPQLMMKPR-UHFFFAOYSA-N
XLogP6.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.13
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine?
The IUPAC name of 1-[4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine (CID 58218905) is 1-[4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for 1-[4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine?
The canonical SMILES for 1-[4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine is FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CCN(c2ccc(CBr)cc2)C1.
What is the InChIKey of 1-[4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine?
The InChIKey is YWGXPAPQLMMKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2F3N/c19-10-12-1-3-16(4-2-12)25-6-5-17(11-25,18(22,23)24)13-7-14(20)9-15(21)8-13/h1-4,7-9H,5-6,10-11H2.
What are the key properties of 1-[4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine?
1-[4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine has a molecular weight of 453.13 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 58218905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).