[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanamine

C18H16Cl3F3N2 — CID 45377779

IUPAC[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanamine
SMILESNCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C18H16Cl3F3N2/c19-13-5-12(6-14(20)7-13)17(18(22,23)24)3-4-26(10-17)15-2-1-11(9-25)16(21)8-15/h1-2,5-8H,3-4,9-10,25H2
InChIKeyUPPHRBDFRIWMGY-UHFFFAOYSA-N
MW423.69 g/mol
LogP5.82
Rot. Bonds3

About [2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanamine

[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanamine (PubChem CID 45377779) has the molecular formula C18H16Cl3F3N2 and a molecular weight of 423.69 g/mol. Its IUPAC name is [2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanamine
PubChem CID45377779
Molecular FormulaC18H16Cl3F3N2
Molecular Weight423.69 g/mol
Exact Mass422.03
IUPAC Name[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanamine
SMILESNCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C18H16Cl3F3N2/c19-13-5-12(6-14(20)7-13)17(18(22,23)24)3-4-26(10-17)15-2-1-11(9-25)16(21)8-15/h1-2,5-8H,3-4,9-10,25H2
InChIKeyUPPHRBDFRIWMGY-UHFFFAOYSA-N
XLogP5.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.69
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanamine?
The IUPAC name of [2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanamine (CID 45377779) is [2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanamine.
What is the SMILES notation for [2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanamine?
The canonical SMILES for [2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanamine is NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of [2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanamine?
The InChIKey is UPPHRBDFRIWMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3F3N2/c19-13-5-12(6-14(20)7-13)17(18(22,23)24)3-4-26(10-17)15-2-1-11(9-25)16(21)8-15/h1-2,5-8H,3-4,9-10,25H2.
What are the key properties of [2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanamine?
[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanamine has a molecular weight of 423.69 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methanamine is sourced from PubChem (CID 45377779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).