3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol

C11H10BrF6NO2 — CID 168595054

IUPAC3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1cc(C(F)(F)F)c(C(F)(F)F)cc1Br
InChIInChI=1S/C11H10BrF6NO2/c12-8-1-6(10(13,14)15)7(11(16,17)18)2-9(8)19-3-5(21)4-20/h1-2,5,19-21H,3-4H2
InChIKeyUFFKHIQDJKBWFY-UHFFFAOYSA-N
MW382.10 g/mol
LogP3.25
Rot. Bonds4

About 3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol

3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol (PubChem CID 168595054) has the molecular formula C11H10BrF6NO2 and a molecular weight of 382.10 g/mol. Its IUPAC name is 3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol
PubChem CID168595054
Molecular FormulaC11H10BrF6NO2
Molecular Weight382.10 g/mol
Exact Mass380.98
IUPAC Name3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1cc(C(F)(F)F)c(C(F)(F)F)cc1Br
InChIInChI=1S/C11H10BrF6NO2/c12-8-1-6(10(13,14)15)7(11(16,17)18)2-9(8)19-3-5(21)4-20/h1-2,5,19-21H,3-4H2
InChIKeyUFFKHIQDJKBWFY-UHFFFAOYSA-N
XLogP3.25
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.10
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol
CID 168593240
3-(2,4-dibromo-5-methylanilino)propane-1,2-diol
CID 168596416
3-(2,5-dibromoanilino)propane-1,2-diol
CID 76904670
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
(2S)-3-[3-bromo-5-(trifluoromethyl)anilino]propane-1,2-diol
CID 65490427
3-[2-bromo-4-(trifluoromethylsulfanyl)anilino]propane-1,2-diol
CID 168596436
3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]propane-1,2-diol
CID 168596588
3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol
CID 168596082
1-[4-bromo-2-(trifluoromethyl)anilino]-4,4-dimethylpentan-2-ol
CID 107153157
3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol
CID 168597422
[4-bromo-2-(2,3-dihydroxypropylamino)-5-methylphenyl] trifluoromethanesulfonate
CID 168594883
3-(4-bromo-2-fluoroanilino)propane-1,2-diol
CID 76891707

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol?
The IUPAC name of 3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol (CID 168595054) is 3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol is OCC(O)CNc1cc(C(F)(F)F)c(C(F)(F)F)cc1Br.
What is the InChIKey of 3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol?
The InChIKey is UFFKHIQDJKBWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF6NO2/c12-8-1-6(10(13,14)15)7(11(16,17)18)2-9(8)19-3-5(21)4-20/h1-2,5,19-21H,3-4H2.
What are the key properties of 3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol?
3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol has a molecular weight of 382.10 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4,5-bis(trifluoromethyl)anilino]propane-1,2-diol is sourced from PubChem (CID 168595054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).