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

C18H14Cl4F3N — CID 87122821

IUPAC1-[3-chloro-4-(chloromethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CCN(c2ccc(CCl)c(Cl)c2)C1
InChIInChI=1S/C18H14Cl4F3N/c19-9-11-1-2-15(8-16(11)22)26-4-3-17(10-26,18(23,24)25)12-5-13(20)7-14(21)6-12/h1-2,5-8H,3-4,9-10H2
InChIKeyKSVFVJYQXRXHTQ-UHFFFAOYSA-N
MW443.12 g/mol
LogP7.10
Rot. Bonds3

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

1-[3-chloro-4-(chloromethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine (PubChem CID 87122821) has the molecular formula C18H14Cl4F3N and a molecular weight of 443.12 g/mol. Its IUPAC name is 1-[3-chloro-4-(chloromethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name1-[3-chloro-4-(chloromethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine
PubChem CID87122821
Molecular FormulaC18H14Cl4F3N
Molecular Weight443.12 g/mol
Exact Mass440.98
IUPAC Name1-[3-chloro-4-(chloromethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CCN(c2ccc(CCl)c(Cl)c2)C1
InChIInChI=1S/C18H14Cl4F3N/c19-9-11-1-2-15(8-16(11)22)26-4-3-17(10-26,18(23,24)25)12-5-13(20)7-14(21)6-12/h1-2,5-8H,3-4,9-10H2
InChIKeyKSVFVJYQXRXHTQ-UHFFFAOYSA-N
XLogP7.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.12
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[3-chloro-4-(chloromethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine?
The IUPAC name of 1-[3-chloro-4-(chloromethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine (CID 87122821) is 1-[3-chloro-4-(chloromethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for 1-[3-chloro-4-(chloromethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine?
The canonical SMILES for 1-[3-chloro-4-(chloromethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine is FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CCN(c2ccc(CCl)c(Cl)c2)C1.
What is the InChIKey of 1-[3-chloro-4-(chloromethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine?
The InChIKey is KSVFVJYQXRXHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl4F3N/c19-9-11-1-2-15(8-16(11)22)26-4-3-17(10-26,18(23,24)25)12-5-13(20)7-14(21)6-12/h1-2,5-8H,3-4,9-10H2.
What are the key properties of 1-[3-chloro-4-(chloromethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine?
1-[3-chloro-4-(chloromethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine has a molecular weight of 443.12 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(chloromethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 87122821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).