(4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

C13H14F2N2O4 — CID 115965153

IUPAC(4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2cc(F)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H14F2N2O4/c1-7(18)8-2-3-16(6-8)13(19)9-4-10(14)11(15)5-12(9)17(20)21/h4-5,7-8,18H,2-3,6H2,1H3
InChIKeyFBOARSMBTRVFKS-UHFFFAOYSA-N
MW300.26 g/mol
LogP1.72
Rot. Bonds3

About (4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

(4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 115965153) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is (4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID115965153
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name(4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2cc(F)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H14F2N2O4/c1-7(18)8-2-3-16(6-8)13(19)9-4-10(14)11(15)5-12(9)17(20)21/h4-5,7-8,18H,2-3,6H2,1H3
InChIKeyFBOARSMBTRVFKS-UHFFFAOYSA-N
XLogP1.72
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916950
(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 80677792
(2,5-difluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627195
(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835769
(4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63634306
(3-amino-4-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115967044
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874347
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 112627290
(3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 79990736
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethyl-3-nitrophenyl)methanone
CID 110026542
(2-chloro-3-fluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627294
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 115966039

Frequently Asked Questions

What is the IUPAC name of (4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 115965153) is (4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is CC(O)C1CCN(C(=O)c2cc(F)c(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of (4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is FBOARSMBTRVFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-7(18)8-2-3-16(6-8)13(19)9-4-10(14)11(15)5-12(9)17(20)21/h4-5,7-8,18H,2-3,6H2,1H3.
What are the key properties of (4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
(4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 300.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 115965153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).