(3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

C13H17FN2O2 — CID 114796726

IUPAC(3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESNc1cc(C(=O)N2CCC(CCO)C2)ccc1F
InChIInChI=1S/C13H17FN2O2/c14-11-2-1-10(7-12(11)15)13(18)16-5-3-9(8-16)4-6-17/h1-2,7,9,17H,3-6,8,15H2
InChIKeyVOYMZEUEOONGCC-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.25
Rot. Bonds3

About (3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

(3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 114796726) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is (3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID114796726
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name(3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESNc1cc(C(=O)N2CCC(CCO)C2)ccc1F
InChIInChI=1S/C13H17FN2O2/c14-11-2-1-10(7-12(11)15)13(18)16-5-3-9(8-16)4-6-17/h1-2,7,9,17H,3-6,8,15H2
InChIKeyVOYMZEUEOONGCC-UHFFFAOYSA-N
XLogP1.25
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796674
(4-amino-3-methoxyphenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796729
(3-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746310
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799391
(3-bromo-4-fluorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103855477
(3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746304
(3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107121517
(4-amino-3,5-dichlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115869589
(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55163647
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 115775238
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 115746358
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 114796726) is (3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is Nc1cc(C(=O)N2CCC(CCO)C2)ccc1F.
What is the InChIKey of (3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is VOYMZEUEOONGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-11-2-1-10(7-12(11)15)13(18)16-5-3-9(8-16)4-6-17/h1-2,7,9,17H,3-6,8,15H2.
What are the key properties of (3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
(3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 252.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 114796726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).