2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol

C8H7BrF3NO — CID 77127813

IUPAC2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol
SMILESNC(c1ccc(Br)cc1O)C(F)(F)F
InChIInChI=1S/C8H7BrF3NO/c9-4-1-2-5(6(14)3-4)7(13)8(10,11)12/h1-3,7,14H,13H2
InChIKeyQASXNQUVZLASNT-UHFFFAOYSA-N
MW270.05 g/mol
LogP2.72
Rot. Bonds1

About 2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol

2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol (PubChem CID 77127813) has the molecular formula C8H7BrF3NO and a molecular weight of 270.05 g/mol. Its IUPAC name is 2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol.

Molecular Properties

Compound Name2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol
PubChem CID77127813
Molecular FormulaC8H7BrF3NO
Molecular Weight270.05 g/mol
Exact Mass268.97
IUPAC Name2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol
SMILESNC(c1ccc(Br)cc1O)C(F)(F)F
InChIInChI=1S/C8H7BrF3NO/c9-4-1-2-5(6(14)3-4)7(13)8(10,11)12/h1-3,7,14H,13H2
InChIKeyQASXNQUVZLASNT-UHFFFAOYSA-N
XLogP2.72
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.05
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol
CID 66511072
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol
CID 66512553
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171243758
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171250488
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid
CID 66511169
(1R)-1-(5-bromo-2-iodophenyl)-2,2,2-trifluoroethanamine
CID 131123838
2-[(1S)-1-amino-2,2,2-trifluoroethyl]phenol
CID 66510923
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol
CID 55277980
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol
CID 66511004
3-[(1R)-1-amino-2,2,2-trifluoroethyl]-1,6-dibromonaphthalen-2-ol
CID 66510481
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 73424692
2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
CID 118797641

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol?
The IUPAC name of 2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol (CID 77127813) is 2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol.
What is the SMILES notation for 2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol?
The canonical SMILES for 2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol is NC(c1ccc(Br)cc1O)C(F)(F)F.
What is the InChIKey of 2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol?
The InChIKey is QASXNQUVZLASNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO/c9-4-1-2-5(6(14)3-4)7(13)8(10,11)12/h1-3,7,14H,13H2.
What are the key properties of 2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol?
2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol has a molecular weight of 270.05 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol is sourced from PubChem (CID 77127813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).