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

C19H16Cl2F6N2 — CID 59453382

IUPAC[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C19H16Cl2F6N2/c20-13-5-12(6-14(21)7-13)17(19(25,26)27)3-4-29(10-17)15-2-1-11(9-28)16(8-15)18(22,23)24/h1-2,5-8H,3-4,9-10,28H2
InChIKeyATCOSUIYCUACPA-UHFFFAOYSA-N
MW457.25 g/mol
LogP6.18
Rot. Bonds3

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

[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine (PubChem CID 59453382) has the molecular formula C19H16Cl2F6N2 and a molecular weight of 457.25 g/mol. Its IUPAC name is [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine
PubChem CID59453382
Molecular FormulaC19H16Cl2F6N2
Molecular Weight457.25 g/mol
Exact Mass456.06
IUPAC Name[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C19H16Cl2F6N2/c20-13-5-12(6-14(21)7-13)17(19(25,26)27)3-4-29(10-17)15-2-1-11(9-28)16(8-15)18(22,23)24/h1-2,5-8H,3-4,9-10,28H2
InChIKeyATCOSUIYCUACPA-UHFFFAOYSA-N
XLogP6.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.25
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine (CID 59453382) is [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine is NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F.
What is the InChIKey of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is ATCOSUIYCUACPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F6N2/c20-13-5-12(6-14(21)7-13)17(19(25,26)27)3-4-29(10-17)15-2-1-11(9-28)16(8-15)18(22,23)24/h1-2,5-8H,3-4,9-10,28H2.
What are the key properties of [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine?
[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 457.25 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 59453382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).