1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol

C12H17ClFN3O — CID 103553396

IUPAC1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(c2c(N)cc(N)c(Cl)c2F)C1
InChIInChI=1S/C12H17ClFN3O/c1-6(18)7-2-3-17(5-7)12-9(16)4-8(15)10(13)11(12)14/h4,6-7,18H,2-3,5,15-16H2,1H3
InChIKeyZIPGIIILNACDBZ-UHFFFAOYSA-N
MW273.74 g/mol
LogP1.85
Rot. Bonds2

About 1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol

1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol (PubChem CID 103553396) has the molecular formula C12H17ClFN3O and a molecular weight of 273.74 g/mol. Its IUPAC name is 1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol
PubChem CID103553396
Molecular FormulaC12H17ClFN3O
Molecular Weight273.74 g/mol
Exact Mass273.10
IUPAC Name1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(c2c(N)cc(N)c(Cl)c2F)C1
InChIInChI=1S/C12H17ClFN3O/c1-6(18)7-2-3-17(5-7)12-9(16)4-8(15)10(13)11(12)14/h4,6-7,18H,2-3,5,15-16H2,1H3
InChIKeyZIPGIIILNACDBZ-UHFFFAOYSA-N
XLogP1.85
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine
CID 103553442
4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine
CID 103552889
1-[1-(2-amino-5-methylphenyl)pyrrolidin-3-yl]ethanol
CID 112624192
1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 112624191
1-[1-(2-amino-3,5-difluorophenyl)pyrrolidin-3-yl]ethanol
CID 112624251
1-[1-(5-amino-7-fluoroquinolin-8-yl)pyrrolidin-3-yl]ethanol
CID 115964840
1-[1-(2-amino-4,5-dimethoxyphenyl)pyrrolidin-3-yl]ethanol
CID 112624228
1-[1-(3-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115964796
1-[1-[2-(1-aminoethyl)-4-fluoro-5-methylphenyl]pyrrolidin-3-yl]ethanol
CID 112626029
1-[1-(5-amino-6-methyl-2-pyridinyl)pyrrolidin-3-yl]ethanol
CID 112624182
1-[1-(5-fluoro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]ethanol
CID 103990092
1-[1-(5-chloropyrimidin-2-yl)pyrrolidin-3-yl]ethanol
CID 112627785

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol (CID 103553396) is 1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol is CC(O)C1CCN(c2c(N)cc(N)c(Cl)c2F)C1.
What is the InChIKey of 1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol?
The InChIKey is ZIPGIIILNACDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O/c1-6(18)7-2-3-17(5-7)12-9(16)4-8(15)10(13)11(12)14/h4,6-7,18H,2-3,5,15-16H2,1H3.
What are the key properties of 1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol?
1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol has a molecular weight of 273.74 g/mol, XLogP of 1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 103553396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).