1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol

C10H11BrF3NO2 — CID 171860637

IUPAC1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol
SMILESNc1ccc(C(F)(F)F)c(C(O)C(O)CBr)c1
InChIInChI=1S/C10H11BrF3NO2/c11-4-8(16)9(17)6-3-5(15)1-2-7(6)10(12,13)14/h1-3,8-9,16-17H,4,15H2
InChIKeyIKNNZNANSWJZSU-UHFFFAOYSA-N
MW314.10 g/mol
LogP2.08
Rot. Bonds3

About 1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol

1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol (PubChem CID 171860637) has the molecular formula C10H11BrF3NO2 and a molecular weight of 314.10 g/mol. Its IUPAC name is 1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol.

Molecular Properties

Compound Name1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol
PubChem CID171860637
Molecular FormulaC10H11BrF3NO2
Molecular Weight314.10 g/mol
Exact Mass312.99
IUPAC Name1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol
SMILESNc1ccc(C(F)(F)F)c(C(O)C(O)CBr)c1
InChIInChI=1S/C10H11BrF3NO2/c11-4-8(16)9(17)6-3-5(15)1-2-7(6)10(12,13)14/h1-3,8-9,16-17H,4,15H2
InChIKeyIKNNZNANSWJZSU-UHFFFAOYSA-N
XLogP2.08
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.10
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[5-amino-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858596
3-bromo-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860504
3-bromo-1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860512
3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol
CID 170829214
4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171881913
1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820394
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861129
3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128
3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860852
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile
CID 171860892
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde
CID 171860851
3-bromo-4-(trifluoromethyl)aniline;hydrochloride
CID 71388900

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol?
The IUPAC name of 1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol (CID 171860637) is 1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol.
What is the SMILES notation for 1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol?
The canonical SMILES for 1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol is Nc1ccc(C(F)(F)F)c(C(O)C(O)CBr)c1.
What is the InChIKey of 1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol?
The InChIKey is IKNNZNANSWJZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO2/c11-4-8(16)9(17)6-3-5(15)1-2-7(6)10(12,13)14/h1-3,8-9,16-17H,4,15H2.
What are the key properties of 1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol?
1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol has a molecular weight of 314.10 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol is sourced from PubChem (CID 171860637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).