1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol

C15H17ClFNO — CID 79108236

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C15H17ClFNO/c1-2-4-15(19)11-7-8-18(9-11)10-12-13(16)5-3-6-14(12)17/h3,5-9,15,19H,2,4,10H2,1H3
InChIKeySGHZKMTWWUBXKF-UHFFFAOYSA-N
MW281.76 g/mol
LogP4.16
Rot. Bonds5

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol (PubChem CID 79108236) has the molecular formula C15H17ClFNO and a molecular weight of 281.76 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol
PubChem CID79108236
Molecular FormulaC15H17ClFNO
Molecular Weight281.76 g/mol
Exact Mass281.10
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol
SMILESCCCC(O)c1ccn(Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C15H17ClFNO/c1-2-4-15(19)11-7-8-18(9-11)10-12-13(16)5-3-6-14(12)17/h3,5-9,15,19H,2,4,10H2,1H3
InChIKeySGHZKMTWWUBXKF-UHFFFAOYSA-N
XLogP4.16
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109903
1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 114930925
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 106865848
1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79108230
1-[1-[(2-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109053
1-[1-(methoxymethyl)pyrrol-3-yl]butan-1-ol
CID 79109993
1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 79098047
4-fluoro-2-[[3-(1-hydroxybutyl)pyrrol-1-yl]methyl]benzonitrile
CID 107906607
1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098872
2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile
CID 114266638
2-(2-chloro-6-fluorophenyl)-1-(4-propylphenyl)ethanol
CID 63410788
N-[(2-chloro-6-fluorophenyl)methyl]heptan-4-amine
CID 146174762

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol (CID 79108236) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol is CCCC(O)c1ccn(Cc2c(F)cccc2Cl)c1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol?
The InChIKey is SGHZKMTWWUBXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO/c1-2-4-15(19)11-7-8-18(9-11)10-12-13(16)5-3-6-14(12)17/h3,5-9,15,19H,2,4,10H2,1H3.
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol?
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol has a molecular weight of 281.76 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol is sourced from PubChem (CID 79108236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).