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

C16H19F2NO — CID 116790132

IUPAC1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(CC(F)(F)c2ccccc2)c1
InChIInChI=1S/C16H19F2NO/c1-2-6-15(20)13-9-10-19(11-13)12-16(17,18)14-7-4-3-5-8-14/h3-5,7-11,15,20H,2,6,12H2,1H3
InChIKeyYBRWIGPDUGLBAJ-UHFFFAOYSA-N
MW279.33 g/mol
LogP4.11
Rot. Bonds6

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

1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol (PubChem CID 116790132) has the molecular formula C16H19F2NO and a molecular weight of 279.33 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol
PubChem CID116790132
Molecular FormulaC16H19F2NO
Molecular Weight279.33 g/mol
Exact Mass279.14
IUPAC Name1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(CC(F)(F)c2ccccc2)c1
InChIInChI=1S/C16H19F2NO/c1-2-6-15(20)13-9-10-19(11-13)12-16(17,18)14-7-4-3-5-8-14/h3-5,7-11,15,20H,2,6,12H2,1H3
InChIKeyYBRWIGPDUGLBAJ-UHFFFAOYSA-N
XLogP4.11
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine
CID 116790177
1-[1-(methoxymethyl)pyrrol-3-yl]butan-1-ol
CID 79109993
1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79108230
1-[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109675
1-(1-but-2-enylpyrrol-3-yl)butan-1-ol
CID 79109051
1-[1-[(2-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109053
5-[3-(1-hydroxybutyl)pyrrol-1-yl]pentan-1-ol
CID 79109219
N-(2-bromophenyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide
CID 79109826
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79108236
1-[1-[3-(dimethylamino)propyl]pyrrol-3-yl]butan-1-ol
CID 114526149
1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol
CID 104809209
1-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]butan-1-ol
CID 79110104

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol?
The IUPAC name of 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol (CID 116790132) is 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol.
What is the SMILES notation for 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol?
The canonical SMILES for 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol is CCCC(O)c1ccn(CC(F)(F)c2ccccc2)c1.
What is the InChIKey of 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol?
The InChIKey is YBRWIGPDUGLBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO/c1-2-6-15(20)13-9-10-19(11-13)12-16(17,18)14-7-4-3-5-8-14/h3-5,7-11,15,20H,2,6,12H2,1H3.
What are the key properties of 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol?
1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol has a molecular weight of 279.33 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol is sourced from PubChem (CID 116790132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).