1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol

C11H13BrF3NO3 — CID 171892933

IUPAC1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol
SMILESNc1ccc(OC(F)(F)F)cc1C(O)C(O)CCBr
InChIInChI=1S/C11H13BrF3NO3/c12-4-3-9(17)10(18)7-5-6(1-2-8(7)16)19-11(13,14)15/h1-2,5,9-10,17-18H,3-4,16H2
InChIKeyLBUVOBAOZACTMF-UHFFFAOYSA-N
MW344.13 g/mol
LogP2.35
Rot. Bonds5

About 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol

1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol (PubChem CID 171892933) has the molecular formula C11H13BrF3NO3 and a molecular weight of 344.13 g/mol. Its IUPAC name is 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol.

Molecular Properties

Compound Name1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol
PubChem CID171892933
Molecular FormulaC11H13BrF3NO3
Molecular Weight344.13 g/mol
Exact Mass343.00
IUPAC Name1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol
SMILESNc1ccc(OC(F)(F)F)cc1C(O)C(O)CCBr
InChIInChI=1S/C11H13BrF3NO3/c12-4-3-9(17)10(18)7-5-6(1-2-8(7)16)19-11(13,14)15/h1-2,5,9-10,17-18H,3-4,16H2
InChIKeyLBUVOBAOZACTMF-UHFFFAOYSA-N
XLogP2.35
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875016
4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171882137
1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol
CID 171862958
4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171892862
3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828896
2-(1-aminopropyl)-4-(trifluoromethoxy)aniline
CID 112541231
3-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828895
1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858863
2-(bromomethyl)-4-(trifluoromethoxy)aniline
CID 119013247
2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid
CID 106988154
2-[2-amino-5-(trifluoromethoxy)phenyl]propanoic acid
CID 106987644
2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline
CID 83988086

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol?
The IUPAC name of 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol (CID 171892933) is 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol.
What is the SMILES notation for 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol?
The canonical SMILES for 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol is Nc1ccc(OC(F)(F)F)cc1C(O)C(O)CCBr.
What is the InChIKey of 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol?
The InChIKey is LBUVOBAOZACTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO3/c12-4-3-9(17)10(18)7-5-6(1-2-8(7)16)19-11(13,14)15/h1-2,5,9-10,17-18H,3-4,16H2.
What are the key properties of 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol?
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol has a molecular weight of 344.13 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol is sourced from PubChem (CID 171892933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).