2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol

C9H7BrF5NO — CID 171311558

IUPAC2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol
SMILESN[C@@H](c1cccc(Br)c1O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7BrF5NO/c10-5-3-1-2-4(6(5)17)7(16)8(11,12)9(13,14)15/h1-3,7,17H,16H2/t7-/m0/s1
InChIKeyWCACVGXAGCUNBY-ZETCQYMHSA-N
MW320.06 g/mol
LogP3.35
Rot. Bonds2

About 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol

2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol (PubChem CID 171311558) has the molecular formula C9H7BrF5NO and a molecular weight of 320.06 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol
PubChem CID171311558
Molecular FormulaC9H7BrF5NO
Molecular Weight320.06 g/mol
Exact Mass318.96
IUPAC Name2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol
SMILESN[C@@H](c1cccc(Br)c1O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7BrF5NO/c10-5-3-1-2-4(6(5)17)7(16)8(11,12)9(13,14)15/h1-3,7,17H,16H2/t7-/m0/s1
InChIKeyWCACVGXAGCUNBY-ZETCQYMHSA-N
XLogP3.35
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.06
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride
CID 171311559
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-chlorophenol;hydrochloride
CID 171312352
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol
CID 131473410
2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol
CID 131151173
(1R)-1-(2-bromo-3-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312338
(1R)-1-(2-bromo-6-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312299
2-[(1R)-1-amino-3,3-difluoropropyl]-6-bromophenol
CID 131326397
2-bromo-6-[(1R)-1,3-diaminopropyl]phenol
CID 130869295
(1S)-1-(2,3-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171311628
2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol
CID 171261889
(1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311578
methyl 2-amino-2-(3-bromo-2-hydroxyphenyl)acetate
CID 130059952

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol?
The IUPAC name of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol (CID 171311558) is 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol is N[C@@H](c1cccc(Br)c1O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol?
The InChIKey is WCACVGXAGCUNBY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H7BrF5NO/c10-5-3-1-2-4(6(5)17)7(16)8(11,12)9(13,14)15/h1-3,7,17H,16H2/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol?
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol has a molecular weight of 320.06 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol is sourced from PubChem (CID 171311558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).