1-[3-methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate

C9H10F3NO2 — CID 174763042

IUPAC1-[3-methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate
SMILESCc1ccn(C(C)OC=O)c1C(F)(F)F
InChIInChI=1S/C9H10F3NO2/c1-6-3-4-13(7(2)15-5-14)8(6)9(10,11)12/h3-5,7H,1-2H3
InChIKeyDPVYDQGZWYZJKD-UHFFFAOYSA-N
MW221.18 g/mol
LogP2.51
Rot. Bonds3

About 1-[3-methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate

1-[3-methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate (PubChem CID 174763042) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 1-[3-methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate.

Molecular Properties

Compound Name1-[3-methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate
PubChem CID174763042
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name1-[3-methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate
SMILESCc1ccn(C(C)OC=O)c1C(F)(F)F
InChIInChI=1S/C9H10F3NO2/c1-6-3-4-13(7(2)15-5-14)8(6)9(10,11)12/h3-5,7H,1-2H3
InChIKeyDPVYDQGZWYZJKD-UHFFFAOYSA-N
XLogP2.51
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate?
The IUPAC name of 1-[3-methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate (CID 174763042) is 1-[3-methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate.
What is the SMILES notation for 1-[3-methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate?
The canonical SMILES for 1-[3-methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate is Cc1ccn(C(C)OC=O)c1C(F)(F)F.
What is the InChIKey of 1-[3-methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate?
The InChIKey is DPVYDQGZWYZJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c1-6-3-4-13(7(2)15-5-14)8(6)9(10,11)12/h3-5,7H,1-2H3.
What are the key properties of 1-[3-methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate?
1-[3-methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate has a molecular weight of 221.18 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate is sourced from PubChem (CID 174763042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).