[1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-yl]methanol

C21H18ClF9N2O — CID 87160718

About [1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-yl]methanol

[1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-yl]methanol (PubChem CID 87160718) has the molecular formula C21H18ClF9N2O and a molecular weight of 520.82 g/mol. Its IUPAC name is [1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-yl]methanol
• PubChem CID: 87160718
• Molecular Formula: C21H18ClF9N2O
• Molecular Weight: 520.82 g/mol
• Exact Mass: 520.10
• IUPAC Name: [1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-yl]methanol
• SMILES: NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2CO)cc1Cl
• InChI: InChI=1S/C21H18ClF9N2O/c22-16-8-15(2-1-11(16)9-32)33-4-3-18(17(33)10-34,21(29,30)31)12-5-13(19(23,24)25)7-14(6-12)20(26,27)28/h1-2,5-8,17,34H,3-4,9-10,32H2
• InChIKey: WRPROJHOJKUFBA-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 49.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.82
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-yl]methanol?

The IUPAC name of [1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-yl]methanol (CID 87160718) is [1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-yl]methanol.

What is the SMILES notation for [1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-yl]methanol?

The canonical SMILES for [1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-yl]methanol is NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2CO)cc1Cl.

What is the InChIKey of [1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-yl]methanol?

The InChIKey is WRPROJHOJKUFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF9N2O/c22-16-8-15(2-1-11(16)9-32)33-4-3-18(17(33)10-34,21(29,30)31)12-5-13(19(23,24)25)7-14(6-12)20(26,27)28/h1-2,5-8,17,34H,3-4,9-10,32H2.

What are the key properties of [1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-yl]methanol?

[1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-yl]methanol has a molecular weight of 520.82 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(aminomethyl)-3-chlorophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 87160718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).