(1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine

C15H21BrFNOS — CID 126545840

IUPAC(1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine
SMILESC=CC[C@H](NCS(=O)C(C)(C)C)c1cc(F)cc(Br)c1
InChIInChI=1S/C15H21BrFNOS/c1-5-6-14(18-10-20(19)15(2,3)4)11-7-12(16)9-13(17)8-11/h5,7-9,14,18H,1,6,10H2,2-4H3/t14-,20?/m0/s1
InChIKeyHOLABZJVQPURMG-PVCZSOGJSA-N
MW362.31 g/mol
LogP4.30
Rot. Bonds6

About (1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine

(1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine (PubChem CID 126545840) has the molecular formula C15H21BrFNOS and a molecular weight of 362.31 g/mol. Its IUPAC name is (1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine
PubChem CID126545840
Molecular FormulaC15H21BrFNOS
Molecular Weight362.31 g/mol
Exact Mass361.05
IUPAC Name(1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine
SMILESC=CC[C@H](NCS(=O)C(C)(C)C)c1cc(F)cc(Br)c1
InChIInChI=1S/C15H21BrFNOS/c1-5-6-14(18-10-20(19)15(2,3)4)11-7-12(16)9-13(17)8-11/h5,7-9,14,18H,1,6,10H2,2-4H3/t14-,20?/m0/s1
InChIKeyHOLABZJVQPURMG-PVCZSOGJSA-N
XLogP4.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dibromophenyl)-N-propylbut-3-en-1-amine
CID 107973949
(1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine
CID 131051848
N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide
CID 118045788
1-(3-bromo-5-fluorophenyl)but-3-enyl formate
CID 140936905
1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine
CID 116660748
N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416892
1-(3,5-difluorophenyl)but-3-enylhydrazine
CID 105207895
1-(3,5-dibromophenyl)but-3-enylhydrazine
CID 107978932
1-(3-bromo-5-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 66423655
1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine
CID 171163997
2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene
CID 58439457
1-(3-bromo-5-fluorophenyl)-N-ethylpent-3-yn-1-amine
CID 66425049

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine (CID 126545840) is (1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine is C=CC[C@H](NCS(=O)C(C)(C)C)c1cc(F)cc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine?
The InChIKey is HOLABZJVQPURMG-PVCZSOGJSA-N. The full InChI is InChI=1S/C15H21BrFNOS/c1-5-6-14(18-10-20(19)15(2,3)4)11-7-12(16)9-13(17)8-11/h5,7-9,14,18H,1,6,10H2,2-4H3/t14-,20?/m0/s1.
What are the key properties of (1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine?
(1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine has a molecular weight of 362.31 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine is sourced from PubChem (CID 126545840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).