N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H14BrF3N2OS — CID 106048073

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCc1ccc(Br)s1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H14BrF3N2OS/c13-9-2-1-8(20-9)3-5-18-10(19)11(12(14,15)16)4-6-17-7-11/h1-2,17H,3-7H2,(H,18,19)
InChIKeyXKYPODGZRFUZSM-UHFFFAOYSA-N
MW371.22 g/mol
LogP2.71
Rot. Bonds4

About N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 106048073) has the molecular formula C12H14BrF3N2OS and a molecular weight of 371.22 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID106048073
Molecular FormulaC12H14BrF3N2OS
Molecular Weight371.22 g/mol
Exact Mass370.00
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCc1ccc(Br)s1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H14BrF3N2OS/c13-9-2-1-8(20-9)3-5-18-10(19)11(12(14,15)16)4-6-17-7-11/h1-2,17H,3-7H2,(H,18,19)
InChIKeyXKYPODGZRFUZSM-UHFFFAOYSA-N
XLogP2.71
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 106048073) is N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is O=C(NCCc1ccc(Br)s1)C1(C(F)(F)F)CCNC1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is XKYPODGZRFUZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2OS/c13-9-2-1-8(20-9)3-5-18-10(19)11(12(14,15)16)4-6-17-7-11/h1-2,17H,3-7H2,(H,18,19).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 371.22 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 106048073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).