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

C9H8BrClF5NO — CID 171311559

IUPAC2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride
SMILESCl.N[C@@H](c1cccc(Br)c1O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7BrF5NO.ClH/c10-5-3-1-2-4(6(5)17)7(16)8(11,12)9(13,14)15;/h1-3,7,17H,16H2;1H/t7-;/m0./s1
InChIKeyBAJZSRVDAHVUGG-FJXQXJEOSA-N
MW356.52 g/mol
LogP3.77
Rot. Bonds2

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

2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride (PubChem CID 171311559) has the molecular formula C9H8BrClF5NO and a molecular weight of 356.52 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride
PubChem CID171311559
Molecular FormulaC9H8BrClF5NO
Molecular Weight356.52 g/mol
Exact Mass354.94
IUPAC Name2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride
SMILESCl.N[C@@H](c1cccc(Br)c1O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7BrF5NO.ClH/c10-5-3-1-2-4(6(5)17)7(16)8(11,12)9(13,14)15;/h1-3,7,17H,16H2;1H/t7-;/m0./s1
InChIKeyBAJZSRVDAHVUGG-FJXQXJEOSA-N
XLogP3.77
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 53.77
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'}

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Related Compounds

2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol
CID 171311558
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-chlorophenol;hydrochloride
CID 171312352
(1R)-1-(2-bromo-3-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312338
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol
CID 131473410
2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol
CID 131151173
(1S)-1-(2-bromo-3-pyridinyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311578
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171312642
(1R)-1-(2-bromo-6-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312299
2-[(1R)-1-aminoprop-2-enyl]-6-bromophenol;hydrochloride
CID 171202774
(1R)-2,2,3,3,3-pentafluoro-1-naphthalen-1-ylpropan-1-amine;hydrochloride
CID 171312597
(1R)-2,2,3,3,3-pentafluoro-1-(2-methylphenyl)propan-1-amine;hydrochloride
CID 171312531
(1S)-2,2,3,3,3-pentafluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171311703

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride (CID 171311559) is 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride is Cl.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;hydrochloride?
The InChIKey is BAJZSRVDAHVUGG-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H7BrF5NO.ClH/c10-5-3-1-2-4(6(5)17)7(16)8(11,12)9(13,14)15;/h1-3,7,17H,16H2;1H/t7-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride?
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride has a molecular weight of 356.52 g/mol, XLogP of 3.77, 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;hydrochloride is sourced from PubChem (CID 171311559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).