1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-ol

C10H15F2NO — CID 82007150

IUPAC1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(CC(F)F)c1
InChIInChI=1S/C10H15F2NO/c1-2-3-9(14)8-4-5-13(6-8)7-10(11)12/h4-6,9-10,14H,2-3,7H2,1H3
InChIKeyPGMHRACUIFICGD-UHFFFAOYSA-N
MW203.23 g/mol
LogP2.59
Rot. Bonds5

About 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-ol

1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-ol (PubChem CID 82007150) has the molecular formula C10H15F2NO and a molecular weight of 203.23 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-ol.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-ol
PubChem CID82007150
Molecular FormulaC10H15F2NO
Molecular Weight203.23 g/mol
Exact Mass203.11
IUPAC Name1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(CC(F)F)c1
InChIInChI=1S/C10H15F2NO/c1-2-3-9(14)8-4-5-13(6-8)7-10(11)12/h4-6,9-10,14H,2-3,7H2,1H3
InChIKeyPGMHRACUIFICGD-UHFFFAOYSA-N
XLogP2.59
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-ol?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-ol (CID 82007150) is 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-ol.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-ol?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-ol is CCCC(O)c1ccn(CC(F)F)c1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-ol?
The InChIKey is PGMHRACUIFICGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO/c1-2-3-9(14)8-4-5-13(6-8)7-10(11)12/h4-6,9-10,14H,2-3,7H2,1H3.
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-ol?
1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-ol has a molecular weight of 203.23 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrrol-3-yl]butan-1-ol is sourced from PubChem (CID 82007150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).