(1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine

C10H14BrFN2 — CID 130863016

IUPAC(1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine
SMILESCC[C@H](N)[C@@H](N)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H14BrFN2/c1-2-9(13)10(14)6-3-4-8(12)7(11)5-6/h3-5,9-10H,2,13-14H2,1H3/t9-,10-/m0/s1
InChIKeyOCXIJBBKRMBQTI-UWVGGRQHSA-N
MW261.14 g/mol
LogP2.33
Rot. Bonds3

About (1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine

(1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine (PubChem CID 130863016) has the molecular formula C10H14BrFN2 and a molecular weight of 261.14 g/mol. Its IUPAC name is (1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine
PubChem CID130863016
Molecular FormulaC10H14BrFN2
Molecular Weight261.14 g/mol
Exact Mass260.03
IUPAC Name(1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine
SMILESCC[C@H](N)[C@@H](N)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H14BrFN2/c1-2-9(13)10(14)6-3-4-8(12)7(11)5-6/h3-5,9-10H,2,13-14H2,1H3/t9-,10-/m0/s1
InChIKeyOCXIJBBKRMBQTI-UWVGGRQHSA-N
XLogP2.33
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-fluorophenyl)-3-ethylpentan-1-amine
CID 82922100
(1R)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79021010
1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79016413
(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79020953
(1S)-1-(3-bromo-4-fluorophenyl)pentan-1-amine
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CID 84686324
(1R)-1-(3-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171200915
2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile
CID 16787208
(3-bromo-4-fluorophenyl)-(3,5-dichlorophenyl)methanamine
CID 79747674
1-(3-bromo-4-methylphenyl)-2-ethylbutan-1-amine
CID 105013875
1-(3-bromo-4-fluorophenyl)-N,3-diethylpentan-1-amine
CID 82922197
(1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171221336

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine?
The IUPAC name of (1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine (CID 130863016) is (1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine.
What is the SMILES notation for (1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine?
The canonical SMILES for (1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine is CC[C@H](N)[C@@H](N)c1ccc(F)c(Br)c1.
What is the InChIKey of (1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine?
The InChIKey is OCXIJBBKRMBQTI-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H14BrFN2/c1-2-9(13)10(14)6-3-4-8(12)7(11)5-6/h3-5,9-10H,2,13-14H2,1H3/t9-,10-/m0/s1.
What are the key properties of (1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine?
(1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine has a molecular weight of 261.14 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine is sourced from PubChem (CID 130863016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).