(3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine

C13H19BrFNOS — CID 99577329

IUPAC(3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
SMILESC[C@H](NCC[C@@H](C)[S@](C)=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFNOS/c1-9(18(3)17)6-7-16-10(2)12-5-4-11(14)8-13(12)15/h4-5,8-10,16H,6-7H2,1-3H3/t9-,10+,18+/m1/s1
InChIKeyXRPXKFAWVUUINM-JJQCHNSYSA-N
MW336.27 g/mol
LogP3.40
Rot. Bonds6

About (3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine

(3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine (PubChem CID 99577329) has the molecular formula C13H19BrFNOS and a molecular weight of 336.27 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
PubChem CID99577329
Molecular FormulaC13H19BrFNOS
Molecular Weight336.27 g/mol
Exact Mass335.04
IUPAC Name(3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
SMILESC[C@H](NCC[C@@H](C)[S@](C)=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFNOS/c1-9(18(3)17)6-7-16-10(2)12-5-4-11(14)8-13(12)15/h4-5,8-10,16H,6-7H2,1-3H3/t9-,10+,18+/m1/s1
InChIKeyXRPXKFAWVUUINM-JJQCHNSYSA-N
XLogP3.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine with MolForge

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Related Compounds

N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylbutan-1-amine
CID 82961496
4-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-ol
CID 82964342
N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348948
N'-[1-(4-bromo-2-fluorophenyl)ethyl]propane-1,3-diamine
CID 82963535
3-[1-(4-bromo-2-fluorophenyl)ethylamino]-N,N-dimethylpropanamide
CID 82962909
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 82963086
5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol
CID 102613092
N-[1-(4-bromo-2-fluorophenyl)ethyl]decan-1-amine
CID 82963081
3-[1-(4-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 82963032
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348963
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,2-difluoroethanamine
CID 82964200
1-(4-bromo-2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]ethanamine
CID 82964700

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine?
The IUPAC name of (3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine (CID 99577329) is (3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine.
What is the SMILES notation for (3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine?
The canonical SMILES for (3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine is C[C@H](NCC[C@@H](C)[S@](C)=O)c1ccc(Br)cc1F.
What is the InChIKey of (3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine?
The InChIKey is XRPXKFAWVUUINM-JJQCHNSYSA-N. The full InChI is InChI=1S/C13H19BrFNOS/c1-9(18(3)17)6-7-16-10(2)12-5-4-11(14)8-13(12)15/h4-5,8-10,16H,6-7H2,1-3H3/t9-,10+,18+/m1/s1.
What are the key properties of (3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine?
(3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine has a molecular weight of 336.27 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine is sourced from PubChem (CID 99577329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).