1-[1-(difluoromethyl)pyrrol-3-yl]-2-methylpropan-1-ol

C9H13F2NO — CID 79098123

IUPAC1-[1-(difluoromethyl)pyrrol-3-yl]-2-methylpropan-1-ol
SMILESCC(C)C(O)c1ccn(C(F)F)c1
InChIInChI=1S/C9H13F2NO/c1-6(2)8(13)7-3-4-12(5-7)9(10)11/h3-6,8-9,13H,1-2H3
InChIKeyFPJZJMPNZIYHMX-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.57
Rot. Bonds3

About 1-[1-(difluoromethyl)pyrrol-3-yl]-2-methylpropan-1-ol

1-[1-(difluoromethyl)pyrrol-3-yl]-2-methylpropan-1-ol (PubChem CID 79098123) has the molecular formula C9H13F2NO and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)pyrrol-3-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[1-(difluoromethyl)pyrrol-3-yl]-2-methylpropan-1-ol
PubChem CID79098123
Molecular FormulaC9H13F2NO
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name1-[1-(difluoromethyl)pyrrol-3-yl]-2-methylpropan-1-ol
SMILESCC(C)C(O)c1ccn(C(F)F)c1
InChIInChI=1S/C9H13F2NO/c1-6(2)8(13)7-3-4-12(5-7)9(10)11/h3-6,8-9,13H,1-2H3
InChIKeyFPJZJMPNZIYHMX-UHFFFAOYSA-N
XLogP2.57
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)pyrrol-3-yl]-2-methylpropan-1-ol?
The IUPAC name of 1-[1-(difluoromethyl)pyrrol-3-yl]-2-methylpropan-1-ol (CID 79098123) is 1-[1-(difluoromethyl)pyrrol-3-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[1-(difluoromethyl)pyrrol-3-yl]-2-methylpropan-1-ol?
The canonical SMILES for 1-[1-(difluoromethyl)pyrrol-3-yl]-2-methylpropan-1-ol is CC(C)C(O)c1ccn(C(F)F)c1.
What is the InChIKey of 1-[1-(difluoromethyl)pyrrol-3-yl]-2-methylpropan-1-ol?
The InChIKey is FPJZJMPNZIYHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-6(2)8(13)7-3-4-12(5-7)9(10)11/h3-6,8-9,13H,1-2H3.
What are the key properties of 1-[1-(difluoromethyl)pyrrol-3-yl]-2-methylpropan-1-ol?
1-[1-(difluoromethyl)pyrrol-3-yl]-2-methylpropan-1-ol has a molecular weight of 189.21 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)pyrrol-3-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 79098123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).