(1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride

C12H18BrClFN — CID 171223533

IUPAC(1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@H](N)c1cc(F)cc(Br)c1.Cl
InChIInChI=1S/C12H17BrFN.ClH/c1-8(2)3-4-12(15)9-5-10(13)7-11(14)6-9;/h5-8,12H,3-4,15H2,1-2H3;1H/t12-;/m0./s1
InChIKeyONCUDUDKBKTKAA-YDALLXLXSA-N
MW310.64 g/mol
LogP4.45
Rot. Bonds4

About (1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride

(1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride (PubChem CID 171223533) has the molecular formula C12H18BrClFN and a molecular weight of 310.64 g/mol. Its IUPAC name is (1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride
PubChem CID171223533
Molecular FormulaC12H18BrClFN
Molecular Weight310.64 g/mol
Exact Mass309.03
IUPAC Name(1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@H](N)c1cc(F)cc(Br)c1.Cl
InChIInChI=1S/C12H17BrFN.ClH/c1-8(2)3-4-12(15)9-5-10(13)7-11(14)6-9;/h5-8,12H,3-4,15H2,1-2H3;1H/t12-;/m0./s1
InChIKeyONCUDUDKBKTKAA-YDALLXLXSA-N
XLogP4.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.64
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(3,5-dibromophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171213951
(1S)-1-(3-bromo-5-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171223503
1-(3-bromo-5-fluorophenyl)octan-1-amine
CID 66423474
(1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine
CID 171224175
1-(3-bromo-5-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 66423671
(1S)-1-(3-bromo-5-fluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171223529
(2R)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol
CID 66514747
1-(3-bromo-5-fluorophenyl)-2-methylbutan-1-amine
CID 79446725
1-(3-bromo-5-fluorophenyl)-4-methoxy-4-methylpentan-1-amine
CID 103031167
(3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride
CID 171260409
(1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine
CID 171225417
(1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine
CID 131051848

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride (CID 171223533) is (1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride is CC(C)CC[C@H](N)c1cc(F)cc(Br)c1.Cl.
What is the InChIKey of (1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride?
The InChIKey is ONCUDUDKBKTKAA-YDALLXLXSA-N. The full InChI is InChI=1S/C12H17BrFN.ClH/c1-8(2)3-4-12(15)9-5-10(13)7-11(14)6-9;/h5-8,12H,3-4,15H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride?
(1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride has a molecular weight of 310.64 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-5-fluorophenyl)-4-methylpentan-1-amine;hydrochloride is sourced from PubChem (CID 171223533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).