4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride

C9H9Br2ClF3NO — CID 171219523

IUPAC4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride
SMILESCl.N[C@@H](CC(F)(F)F)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H8Br2F3NO.ClH/c10-5-1-4(2-6(11)8(5)16)7(15)3-9(12,13)14;/h1-2,7,16H,3,15H2;1H/t7-;/m0./s1
InChIKeyFOHXGDOHAOYJQP-FJXQXJEOSA-N
MW399.43 g/mol
LogP4.29
Rot. Bonds2

About 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride

4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride (PubChem CID 171219523) has the molecular formula C9H9Br2ClF3NO and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride
PubChem CID171219523
Molecular FormulaC9H9Br2ClF3NO
Molecular Weight399.43 g/mol
Exact Mass396.87
IUPAC Name4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride
SMILESCl.N[C@@H](CC(F)(F)F)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H8Br2F3NO.ClH/c10-5-1-4(2-6(11)8(5)16)7(15)3-9(12,13)14;/h1-2,7,16H,3,15H2;1H/t7-;/m0./s1
InChIKeyFOHXGDOHAOYJQP-FJXQXJEOSA-N
XLogP4.29
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171226138
1-(3,4-dibromophenyl)-3,3,3-trifluoropropan-1-amine
CID 103846559
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol
CID 66510459
2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride
CID 171219509
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171218097
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride
CID 171219511
4-[(1S)-1-aminopentyl]-2,6-dibromophenol;hydrochloride
CID 171219518
2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213288
4-[(1S)-1-amino-3-methylbutyl]-2,6-dibromophenol
CID 131413389
(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171226723
4-[(1R)-1-aminohexyl]-2,6-dibromophenol;hydrochloride
CID 171199992
4-[(1R)-1-amino-2,2-dimethylpropyl]-2,6-dibromophenol;hydrochloride
CID 171246271

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride (CID 171219523) is 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride is Cl.N[C@@H](CC(F)(F)F)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride?
The InChIKey is FOHXGDOHAOYJQP-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H8Br2F3NO.ClH/c10-5-1-4(2-6(11)8(5)16)7(15)3-9(12,13)14;/h1-2,7,16H,3,15H2;1H/t7-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride?
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride has a molecular weight of 399.43 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride is sourced from PubChem (CID 171219523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).