1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C13H17F2N3O3 — CID 115509863

IUPAC1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H17F2N3O3/c1-16(2)6-9-5-10(19)7-17(9)12-4-8(14)3-11(15)13(12)18(20)21/h3-4,9-10,19H,5-7H2,1-2H3
InChIKeyYHNGMMXRWCLPJP-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.37
Rot. Bonds4

About 1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 115509863) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is 1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID115509863
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H17F2N3O3/c1-16(2)6-9-5-10(19)7-17(9)12-4-8(14)3-11(15)13(12)18(20)21/h3-4,9-10,19H,5-7H2,1-2H3
InChIKeyYHNGMMXRWCLPJP-UHFFFAOYSA-N
XLogP1.37
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde
CID 66056408
1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 106891941
1-(3,5-difluoro-2-nitrophenyl)pyrrolidine-3,4-diol
CID 106673290
5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol
CID 80831961
1-(3,5-difluoro-2-nitrophenyl)pyrrolidin-3-ol
CID 113325746
5-[(dimethylamino)methyl]-1-[3-fluoro-5-(hydroxymethyl)phenyl]pyrrolidin-3-ol
CID 106529938
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzonitrile
CID 102816733
5-[(dimethylamino)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-ol
CID 66053376
1-(6-amino-2,3-difluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66055798
5-[(dimethylamino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 66052213
5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115509777
1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 103553250

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 115509863) is 1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1c1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is YHNGMMXRWCLPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-16(2)6-9-5-10(19)7-17(9)12-4-8(14)3-11(15)13(12)18(20)21/h3-4,9-10,19H,5-7H2,1-2H3.
What are the key properties of 1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 301.29 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 115509863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).