(1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride

C11H16BrClFN — CID 171221336

IUPAC(1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1ccc(Br)c(F)c1.Cl
InChIInChI=1S/C11H15BrFN.ClH/c1-3-7(2)11(14)8-4-5-9(12)10(13)6-8;/h4-7,11H,3,14H2,1-2H3;1H/t7?,11-;/m0./s1
InChIKeyJIEGOJOBRKGFST-LFMNOWIXSA-N
MW296.61 g/mol
LogP4.06
Rot. Bonds3

About (1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride

(1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride (PubChem CID 171221336) has the molecular formula C11H16BrClFN and a molecular weight of 296.61 g/mol. Its IUPAC name is (1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride
PubChem CID171221336
Molecular FormulaC11H16BrClFN
Molecular Weight296.61 g/mol
Exact Mass295.01
IUPAC Name(1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1ccc(Br)c(F)c1.Cl
InChIInChI=1S/C11H15BrFN.ClH/c1-3-7(2)11(14)8-4-5-9(12)10(13)6-8;/h4-7,11H,3,14H2,1-2H3;1H/t7?,11-;/m0./s1
InChIKeyJIEGOJOBRKGFST-LFMNOWIXSA-N
XLogP4.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.61
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(4-bromo-3-fluorophenyl)-2-methylpropan-1-amine
CID 131093458
1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene
CID 153332149
(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol
CID 171267231
1-(4-fluoro-3-methylphenyl)-2-methylbutan-1-amine
CID 63716843
ethyl (3R)-3-amino-3-(4-bromo-3-fluorophenyl)-2-fluoropropanoate
CID 171240248
(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)pentan-2-ol
CID 171267227
2-amino-1-(4-bromo-3-fluorophenyl)butan-1-ol
CID 81436992
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
CID 171227924
(1R,2S)-1-amino-1-(3,4-dibromophenyl)-3-methylpentan-2-ol
CID 171265799
1-(3-bromo-5-fluorophenyl)-2-methylbutan-1-amine
CID 79446725
(1S)-1-(4-bromo-3-fluorophenyl)butan-1-amine
CID 130730633
(1R)-1-(4-bromophenyl)-2-methylbutan-1-amine
CID 131011695

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride (CID 171221336) is (1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride is CCC(C)[C@H](N)c1ccc(Br)c(F)c1.Cl.
What is the InChIKey of (1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride?
The InChIKey is JIEGOJOBRKGFST-LFMNOWIXSA-N. The full InChI is InChI=1S/C11H15BrFN.ClH/c1-3-7(2)11(14)8-4-5-9(12)10(13)6-8;/h4-7,11H,3,14H2,1-2H3;1H/t7?,11-;/m0./s1.
What are the key properties of (1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride?
(1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride has a molecular weight of 296.61 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171221336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).