(1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride

C10H15BrClFN2 — CID 171220750

IUPAC(1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1ccc(F)cc1Br
InChIInChI=1S/C10H14BrFN2.ClH/c11-9-6-7(12)3-4-8(9)10(14)2-1-5-13;/h3-4,6,10H,1-2,5,13-14H2;1H/t10-;/m0./s1
InChIKeyDUZFEUUMNRWZPX-PPHPATTJSA-N
MW297.60 g/mol
LogP2.75
Rot. Bonds4

About (1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride

(1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride (PubChem CID 171220750) has the molecular formula C10H15BrClFN2 and a molecular weight of 297.60 g/mol. Its IUPAC name is (1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride
PubChem CID171220750
Molecular FormulaC10H15BrClFN2
Molecular Weight297.60 g/mol
Exact Mass296.01
IUPAC Name(1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1ccc(F)cc1Br
InChIInChI=1S/C10H14BrFN2.ClH/c11-9-6-7(12)3-4-8(9)10(14)2-1-5-13;/h3-4,6,10H,1-2,5,13-14H2;1H/t10-;/m0./s1
InChIKeyDUZFEUUMNRWZPX-PPHPATTJSA-N
XLogP2.75
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.60
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171220747
(1R)-1-(2-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171201221
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine
CID 66517956
(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171223334
3-amino-3-(2-bromo-4-fluorophenyl)propan-1-ol
CID 84706428
(1R)-1-(2,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171199026
(2S)-2-amino-2-(2-bromo-4-fluorophenyl)ethanol;hydrochloride
CID 171201244
(1R)-1-(2,5-difluorophenyl)butane-1,4-diamine
CID 171204237
(1S)-1-(2-chloro-5-fluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171224188
(1S)-1-(2,5-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171223814
(1S)-1-(4-bromo-2-fluorophenyl)butane-1,4-diamine
CID 171218948
(1R)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropan-1-amine
CID 131494650

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride?
The IUPAC name of (1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride (CID 171220750) is (1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride is Cl.NCCC[C@H](N)c1ccc(F)cc1Br.
What is the InChIKey of (1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride?
The InChIKey is DUZFEUUMNRWZPX-PPHPATTJSA-N. The full InChI is InChI=1S/C10H14BrFN2.ClH/c11-9-6-7(12)3-4-8(9)10(14)2-1-5-13;/h3-4,6,10H,1-2,5,13-14H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride?
(1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride has a molecular weight of 297.60 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171220750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).