1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C13H20ClFN4O — CID 103553250

IUPAC1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H20ClFN4O/c1-18(2)5-7-3-8(20)6-19(7)13-10(17)4-9(16)11(14)12(13)15/h4,7-8,20H,3,5-6,16-17H2,1-2H3
InChIKeyUJFPVTLLCAIGRA-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.14
Rot. Bonds3

About 1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 103553250) has the molecular formula C13H20ClFN4O and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID103553250
Molecular FormulaC13H20ClFN4O
Molecular Weight302.78 g/mol
Exact Mass302.13
IUPAC Name1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H20ClFN4O/c1-18(2)5-7-3-8(20)6-19(7)13-10(17)4-9(16)11(14)12(13)15/h4,7-8,20H,3,5-6,16-17H2,1-2H3
InChIKeyUJFPVTLLCAIGRA-UHFFFAOYSA-N
XLogP1.14
TPSA78.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 103553250) is 1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1c1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is UJFPVTLLCAIGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN4O/c1-18(2)5-7-3-8(20)6-19(7)13-10(17)4-9(16)11(14)12(13)15/h4,7-8,20H,3,5-6,16-17H2,1-2H3.
What are the key properties of 1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 302.78 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 103553250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).