3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol

C10H11BrF3NO2 — CID 168595660

IUPAC3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol
SMILESOCC(O)CNc1c(F)cc(C(F)F)cc1Br
InChIInChI=1S/C10H11BrF3NO2/c11-7-1-5(10(13)14)2-8(12)9(7)15-3-6(17)4-16/h1-2,6,10,15-17H,3-4H2
InChIKeyXXXNFRCCCQHCRP-UHFFFAOYSA-N
MW314.10 g/mol
LogP2.29
Rot. Bonds5

About 3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol

3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol (PubChem CID 168595660) has the molecular formula C10H11BrF3NO2 and a molecular weight of 314.10 g/mol. Its IUPAC name is 3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol
PubChem CID168595660
Molecular FormulaC10H11BrF3NO2
Molecular Weight314.10 g/mol
Exact Mass312.99
IUPAC Name3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol
SMILESOCC(O)CNc1c(F)cc(C(F)F)cc1Br
InChIInChI=1S/C10H11BrF3NO2/c11-7-1-5(10(13)14)2-8(12)9(7)15-3-6(17)4-16/h1-2,6,10,15-17H,3-4H2
InChIKeyXXXNFRCCCQHCRP-UHFFFAOYSA-N
XLogP2.29
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.10
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol
CID 61142582
3-(2,6-difluoro-4-hydroxyanilino)propane-1,2-diol
CID 168594723
3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol
CID 168597422
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
3-(2-bromo-4,6-dichloroanilino)propane-1,2-diol
CID 168593328
3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 168597480
(2S)-1-(2-bromo-4,6-difluoroanilino)propan-2-ol
CID 106931841
2-(2-bromo-4,6-difluoroanilino)-1-(4-fluorophenyl)ethanol
CID 60900638
3-(4-bromo-2-fluoroanilino)propane-1,2-diol
CID 76891707
3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol
CID 168594296
1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol
CID 168637029
3-(2,6-difluoro-3-methylanilino)propane-1,2-diol
CID 82850159

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol?
The IUPAC name of 3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol (CID 168595660) is 3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol.
What is the SMILES notation for 3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol?
The canonical SMILES for 3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol is OCC(O)CNc1c(F)cc(C(F)F)cc1Br.
What is the InChIKey of 3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol?
The InChIKey is XXXNFRCCCQHCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO2/c11-7-1-5(10(13)14)2-8(12)9(7)15-3-6(17)4-16/h1-2,6,10,15-17H,3-4H2.
What are the key properties of 3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol?
3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol has a molecular weight of 314.10 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(difluoromethyl)-6-fluoroanilino]propane-1,2-diol is sourced from PubChem (CID 168595660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).