[5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone

C16H19FN2O — CID 170888862

IUPAC[5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone
SMILESCCC(N)Cc1cc(C(=O)c2ccccc2F)cn1C
InChIInChI=1S/C16H19FN2O/c1-3-12(18)9-13-8-11(10-19(13)2)16(20)14-6-4-5-7-15(14)17/h4-8,10,12H,3,9,18H2,1-2H3
InChIKeyKSSFAFQFLTVNDJ-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.67
Rot. Bonds5

About [5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone

[5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone (PubChem CID 170888862) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is [5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone
PubChem CID170888862
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name[5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone
SMILESCCC(N)Cc1cc(C(=O)c2ccccc2F)cn1C
InChIInChI=1S/C16H19FN2O/c1-3-12(18)9-13-8-11(10-19(13)2)16(20)14-6-4-5-7-15(14)17/h4-8,10,12H,3,9,18H2,1-2H3
InChIKeyKSSFAFQFLTVNDJ-UHFFFAOYSA-N
XLogP2.67
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-fluorobenzoyl)phenyl]-(2-fluorophenyl)methanone
CID 130332183
(2-ethylphenyl)-(2-fluorophenyl)methanone
CID 83393999
(3,4-diethoxyphenyl)-(2-fluorophenyl)methanone
CID 43337653
1-(2-fluorophenyl)-2-hydroxybutan-1-one
CID 103453135
2-amino-1-(2-fluorophenyl)-2-methoxyethanone
CID 57287151
(2-fluorophenyl)-(4-hydroxy-3-iodophenyl)methanone
CID 11279298
(2-fluorophenyl)-(3-iodophenyl)methanone
CID 24722822
2-[(2R)-2-aminobutyl]benzamide
CID 96928036
(Z)-3-[4-(2-fluorobenzoyl)-1-methylpyrrol-2-yl]-2-(3-methylphenyl)prop-2-enenitrile
CID 26967915
(3-bromo-5-methylphenyl)-(2-fluorophenyl)methanone
CID 114965994
(3-amino-5-bromophenyl)-(2-fluorophenyl)methanone
CID 116597103
(2-fluorophenyl)-(2,4,5-trifluorophenyl)methanone
CID 103301189

Frequently Asked Questions

What is the IUPAC name of [5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone (CID 170888862) is [5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone is CCC(N)Cc1cc(C(=O)c2ccccc2F)cn1C.
What is the InChIKey of [5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone?
The InChIKey is KSSFAFQFLTVNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-3-12(18)9-13-8-11(10-19(13)2)16(20)14-6-4-5-7-15(14)17/h4-8,10,12H,3,9,18H2,1-2H3.
What are the key properties of [5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone?
[5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone has a molecular weight of 274.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-aminobutyl)-1-methylpyrrol-3-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 170888862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).