(4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride

C11H14BrClF3NO — CID 171226799

IUPAC(4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
SMILESCl.N[C@@H](CCCO)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H13BrF3NO.ClH/c12-9-4-3-7(11(13,14)15)6-8(9)10(16)2-1-5-17;/h3-4,6,10,17H,1-2,5,16H2;1H/t10-;/m0./s1
InChIKeyNAHDABOOZASIJC-PPHPATTJSA-N
MW348.59 g/mol
LogP3.66
Rot. Bonds4

About (4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride

(4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride (PubChem CID 171226799) has the molecular formula C11H14BrClF3NO and a molecular weight of 348.59 g/mol. Its IUPAC name is (4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
PubChem CID171226799
Molecular FormulaC11H14BrClF3NO
Molecular Weight348.59 g/mol
Exact Mass346.99
IUPAC Name(4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
SMILESCl.N[C@@H](CCCO)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H13BrF3NO.ClH/c12-9-4-3-7(11(13,14)15)6-8(9)10(16)2-1-5-17;/h3-4,6,10,17H,1-2,5,16H2;1H/t10-;/m0./s1
InChIKeyNAHDABOOZASIJC-PPHPATTJSA-N
XLogP3.66
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.59
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171226794
1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 104992641
(3R)-3-amino-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131873275
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313733
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171207213
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
(3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171228457
(4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride
CID 171223329
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine
CID 171226771
3-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
CID 167795345
(4S)-4-amino-4-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171226401
(4S)-4-amino-4-(2-bromophenyl)butan-1-ol;hydrochloride
CID 171217585

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
The IUPAC name of (4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride (CID 171226799) is (4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride.
What is the SMILES notation for (4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
The canonical SMILES for (4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride is Cl.N[C@@H](CCCO)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of (4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
The InChIKey is NAHDABOOZASIJC-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13BrF3NO.ClH/c12-9-4-3-7(11(13,14)15)6-8(9)10(16)2-1-5-17;/h3-4,6,10,17H,1-2,5,16H2;1H/t10-;/m0./s1.
What are the key properties of (4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride?
(4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride has a molecular weight of 348.59 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride is sourced from PubChem (CID 171226799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).