1-[1-amino-3-(4-bromophenyl)propan-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol;azane

C14H21BrF3N3O — CID 121304849

IUPAC1-[1-amino-3-(4-bromophenyl)propan-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol;azane
SMILESN.NCC(Cc1ccc(Br)cc1)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C14H18BrF3N2O.H3N/c15-11-3-1-10(2-4-11)7-12(8-19)20-6-5-13(21,9-20)14(16,17)18;/h1-4,12,21H,5-9,19H2;1H3
InChIKeyZLFWLJNUKTVDBG-UHFFFAOYSA-N
MW384.24 g/mol
LogP2.48
Rot. Bonds4

About 1-[1-amino-3-(4-bromophenyl)propan-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol;azane

1-[1-amino-3-(4-bromophenyl)propan-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol;azane (PubChem CID 121304849) has the molecular formula C14H21BrF3N3O and a molecular weight of 384.24 g/mol. Its IUPAC name is 1-[1-amino-3-(4-bromophenyl)propan-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol;azane.

Molecular Properties

Compound Name1-[1-amino-3-(4-bromophenyl)propan-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol;azane
PubChem CID121304849
Molecular FormulaC14H21BrF3N3O
Molecular Weight384.24 g/mol
Exact Mass383.08
IUPAC Name1-[1-amino-3-(4-bromophenyl)propan-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol;azane
SMILESN.NCC(Cc1ccc(Br)cc1)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C14H18BrF3N2O.H3N/c15-11-3-1-10(2-4-11)7-12(8-19)20-6-5-13(21,9-20)14(16,17)18;/h1-4,12,21H,5-9,19H2;1H3
InChIKeyZLFWLJNUKTVDBG-UHFFFAOYSA-N
XLogP2.48
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-3-(4-bromophenyl)propan-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol;azane?
The IUPAC name of 1-[1-amino-3-(4-bromophenyl)propan-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol;azane (CID 121304849) is 1-[1-amino-3-(4-bromophenyl)propan-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol;azane.
What is the SMILES notation for 1-[1-amino-3-(4-bromophenyl)propan-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol;azane?
The canonical SMILES for 1-[1-amino-3-(4-bromophenyl)propan-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol;azane is N.NCC(Cc1ccc(Br)cc1)N1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[1-amino-3-(4-bromophenyl)propan-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol;azane?
The InChIKey is ZLFWLJNUKTVDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2O.H3N/c15-11-3-1-10(2-4-11)7-12(8-19)20-6-5-13(21,9-20)14(16,17)18;/h1-4,12,21H,5-9,19H2;1H3.
What are the key properties of 1-[1-amino-3-(4-bromophenyl)propan-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol;azane?
1-[1-amino-3-(4-bromophenyl)propan-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol;azane has a molecular weight of 384.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-3-(4-bromophenyl)propan-2-yl]-3-(trifluoromethyl)pyrrolidin-3-ol;azane is sourced from PubChem (CID 121304849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).