(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol

C9H10BrF2NO2 — CID 102853500

IUPAC(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
SMILESOC[C@@H](O)CNc1cc(Br)c(F)cc1F
InChIInChI=1S/C9H10BrF2NO2/c10-6-1-9(8(12)2-7(6)11)13-3-5(15)4-14/h1-2,5,13-15H,3-4H2/t5-/m0/s1
InChIKeyVUODUUUTPXAYRD-YFKPBYRVSA-N
MW282.08 g/mol
LogP1.49
Rot. Bonds4

About (2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol

(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol (PubChem CID 102853500) has the molecular formula C9H10BrF2NO2 and a molecular weight of 282.08 g/mol. Its IUPAC name is (2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
PubChem CID102853500
Molecular FormulaC9H10BrF2NO2
Molecular Weight282.08 g/mol
Exact Mass280.99
IUPAC Name(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
SMILESOC[C@@H](O)CNc1cc(Br)c(F)cc1F
InChIInChI=1S/C9H10BrF2NO2/c10-6-1-9(8(12)2-7(6)11)13-3-5(15)4-14/h1-2,5,13-15H,3-4H2/t5-/m0/s1
InChIKeyVUODUUUTPXAYRD-YFKPBYRVSA-N
XLogP1.49
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.08
LogP ≤ 51.49
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

3-(4-bromo-2-fluoroanilino)propane-1,2-diol
CID 76891707
1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 102853501
2-amino-3-(5-bromo-2,4-difluoroanilino)propanamide
CID 103268919
3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
CID 115121931
3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol
CID 168595054
3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol
CID 168593942
2-(5-bromo-2,4-difluoroanilino)-1-(3-bromophenyl)ethanol
CID 102853410
1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol
CID 107611038
3-(2,4-dibromo-5-methylanilino)propane-1,2-diol
CID 168596416
3-(2,5-dibromoanilino)propane-1,2-diol
CID 76904670
5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline
CID 102852837
2-(5-bromo-2,4-difluoroanilino)-N-(3-methylbutan-2-yl)acetamide
CID 102847113

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol?
The IUPAC name of (2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol (CID 102853500) is (2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol?
The canonical SMILES for (2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol is OC[C@@H](O)CNc1cc(Br)c(F)cc1F.
What is the InChIKey of (2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol?
The InChIKey is VUODUUUTPXAYRD-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10BrF2NO2/c10-6-1-9(8(12)2-7(6)11)13-3-5(15)4-14/h1-2,5,13-15H,3-4H2/t5-/m0/s1.
What are the key properties of (2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol?
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol has a molecular weight of 282.08 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol is sourced from PubChem (CID 102853500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).