[2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone

C16H11F6NO3 — CID 4672022

IUPAC[2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1cc(C(F)(F)F)c(C(F)(F)F)c1C1OCCO1
InChIInChI=1S/C16H11F6NO3/c17-15(18,19)10-8-23(13(24)9-4-2-1-3-5-9)12(11(10)16(20,21)22)14-25-6-7-26-14/h1-5,8,14H,6-7H2
InChIKeyZVZJAZCLHQXPSB-UHFFFAOYSA-N
MW379.26 g/mol
LogP4.26
Rot. Bonds2

About [2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone

[2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone (PubChem CID 4672022) has the molecular formula C16H11F6NO3 and a molecular weight of 379.26 g/mol. Its IUPAC name is [2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone
PubChem CID4672022
Molecular FormulaC16H11F6NO3
Molecular Weight379.26 g/mol
Exact Mass379.06
IUPAC Name[2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1cc(C(F)(F)F)c(C(F)(F)F)c1C1OCCO1
InChIInChI=1S/C16H11F6NO3/c17-15(18,19)10-8-23(13(24)9-4-2-1-3-5-9)12(11(10)16(20,21)22)14-25-6-7-26-14/h1-5,8,14H,6-7H2
InChIKeyZVZJAZCLHQXPSB-UHFFFAOYSA-N
XLogP4.26
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone?
The IUPAC name of [2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone (CID 4672022) is [2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone.
What is the SMILES notation for [2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone?
The canonical SMILES for [2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone is O=C(c1ccccc1)n1cc(C(F)(F)F)c(C(F)(F)F)c1C1OCCO1.
What is the InChIKey of [2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone?
The InChIKey is ZVZJAZCLHQXPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6NO3/c17-15(18,19)10-8-23(13(24)9-4-2-1-3-5-9)12(11(10)16(20,21)22)14-25-6-7-26-14/h1-5,8,14H,6-7H2.
What are the key properties of [2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone?
[2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone has a molecular weight of 379.26 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxolan-2-yl)-3,4-bis(trifluoromethyl)pyrrol-1-yl]-phenylmethanone is sourced from PubChem (CID 4672022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).