(3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine

C12H17BrFNOS — CID 97102273

IUPAC(3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine
SMILESC[C@H](CCNCc1cc(F)ccc1Br)[S@](C)=O
InChIInChI=1S/C12H17BrFNOS/c1-9(17(2)16)5-6-15-8-10-7-11(14)3-4-12(10)13/h3-4,7,9,15H,5-6,8H2,1-2H3/t9-,17+/m1/s1
InChIKeyKOOUQGKYZULLTJ-XLFHBGCDSA-N
MW322.24 g/mol
LogP2.83
Rot. Bonds6

About (3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine

(3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine (PubChem CID 97102273) has the molecular formula C12H17BrFNOS and a molecular weight of 322.24 g/mol. Its IUPAC name is (3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine.

Molecular Properties

Compound Name(3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine
PubChem CID97102273
Molecular FormulaC12H17BrFNOS
Molecular Weight322.24 g/mol
Exact Mass321.02
IUPAC Name(3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine
SMILESC[C@H](CCNCc1cc(F)ccc1Br)[S@](C)=O
InChIInChI=1S/C12H17BrFNOS/c1-9(17(2)16)5-6-15-8-10-7-11(14)3-4-12(10)13/h3-4,7,9,15H,5-6,8H2,1-2H3/t9-,17+/m1/s1
InChIKeyKOOUQGKYZULLTJ-XLFHBGCDSA-N
XLogP2.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine
CID 113287438
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide
CID 102675065
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 113490461
3-[(2-bromo-5-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 65036447
N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
CID 55191408
(E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine
CID 115777551
4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile
CID 65248662
1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol
CID 113490452
N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine
CID 106451724

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine?
The IUPAC name of (3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine (CID 97102273) is (3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine.
What is the SMILES notation for (3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine?
The canonical SMILES for (3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine is C[C@H](CCNCc1cc(F)ccc1Br)[S@](C)=O.
What is the InChIKey of (3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine?
The InChIKey is KOOUQGKYZULLTJ-XLFHBGCDSA-N. The full InChI is InChI=1S/C12H17BrFNOS/c1-9(17(2)16)5-6-15-8-10-7-11(14)3-4-12(10)13/h3-4,7,9,15H,5-6,8H2,1-2H3/t9-,17+/m1/s1.
What are the key properties of (3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine?
(3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine has a molecular weight of 322.24 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine is sourced from PubChem (CID 97102273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).