(5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone

C13H17FN2O — CID 79188191

IUPAC(5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(N)ccc2F)CC1C
InChIInChI=1S/C13H17FN2O/c1-8-6-16(7-9(8)2)13(17)11-5-10(15)3-4-12(11)14/h3-5,8-9H,6-7,15H2,1-2H3
InChIKeyYFMHYJKPFJMNMV-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.14
Rot. Bonds1

About (5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone

(5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone (PubChem CID 79188191) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is (5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
PubChem CID79188191
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name(5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(N)ccc2F)CC1C
InChIInChI=1S/C13H17FN2O/c1-8-6-16(7-9(8)2)13(17)11-5-10(15)3-4-12(11)14/h3-5,8-9H,6-7,15H2,1-2H3
InChIKeyYFMHYJKPFJMNMV-UHFFFAOYSA-N
XLogP2.14
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63604305
(5-amino-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917475
(5-amino-2-fluorophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210518
(5-amino-2-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43585610
(5-amino-2-fluorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211692
[4-(5-amino-2-fluorobenzoyl)piperazin-1-yl]-cyclopropylmethanone
CID 61107768
(4-amino-2-fluorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666987
(5-amino-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 60974941
(5-amino-2-fluorophenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 63157430
(5-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355036
(5-amino-2-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61101822
(3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 79179163

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone (CID 79188191) is (5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone is CC1CN(C(=O)c2cc(N)ccc2F)CC1C.
What is the InChIKey of (5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is YFMHYJKPFJMNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-8-6-16(7-9(8)2)13(17)11-5-10(15)3-4-12(11)14/h3-5,8-9H,6-7,15H2,1-2H3.
What are the key properties of (5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone?
(5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 236.29 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 79188191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).