3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol

C9H10ClF2NO2 — CID 168593942

IUPAC3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol
SMILESOCC(O)CNc1cc(F)cc(F)c1Cl
InChIInChI=1S/C9H10ClF2NO2/c10-9-7(12)1-5(11)2-8(9)13-3-6(15)4-14/h1-2,6,13-15H,3-4H2
InChIKeyZCBIAGBDUQKUCS-UHFFFAOYSA-N
MW237.63 g/mol
LogP1.38
Rot. Bonds4

About 3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol

3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol (PubChem CID 168593942) has the molecular formula C9H10ClF2NO2 and a molecular weight of 237.63 g/mol. Its IUPAC name is 3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol
PubChem CID168593942
Molecular FormulaC9H10ClF2NO2
Molecular Weight237.63 g/mol
Exact Mass237.04
IUPAC Name3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol
SMILESOCC(O)CNc1cc(F)cc(F)c1Cl
InChIInChI=1S/C9H10ClF2NO2/c10-9-7(12)1-5(11)2-8(9)13-3-6(15)4-14/h1-2,6,13-15H,3-4H2
InChIKeyZCBIAGBDUQKUCS-UHFFFAOYSA-N
XLogP1.38
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.63
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol
CID 168594510
(2S)-3-(3-chloro-2-fluoroanilino)propane-1,2-diol
CID 61143077
3-(4-bromo-2-fluoroanilino)propane-1,2-diol
CID 76891707
3-(2-amino-4-chloroanilino)propane-1,2-diol
CID 66176123
5-chloro-2-(2,3-dihydroxypropylamino)benzamide
CID 168593745
(2S)-3-(2,3-dichloroanilino)propane-1,2-diol
CID 61143030
methyl 2-chloro-3-(2,3-dihydroxypropylamino)-6-fluorobenzoate
CID 168594161
3-(2,6-difluoro-4-hydroxyanilino)propane-1,2-diol
CID 168594723
3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
CID 115121931
3-(4-amino-2-chloroanilino)propane-1,2-diol
CID 66176348
3-(5-chloro-2-pyrrolidin-1-ylanilino)propane-1,2-diol
CID 168596364

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol?
The IUPAC name of 3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol (CID 168593942) is 3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol.
What is the SMILES notation for 3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol?
The canonical SMILES for 3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol is OCC(O)CNc1cc(F)cc(F)c1Cl.
What is the InChIKey of 3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol?
The InChIKey is ZCBIAGBDUQKUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF2NO2/c10-9-7(12)1-5(11)2-8(9)13-3-6(15)4-14/h1-2,6,13-15H,3-4H2.
What are the key properties of 3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol?
3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol has a molecular weight of 237.63 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol is sourced from PubChem (CID 168593942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).