5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline

C10H13BrFNS — CID 66109593

IUPAC5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline
SMILESCCC(C)Sc1cc(F)c(Br)cc1N
InChIInChI=1S/C10H13BrFNS/c1-3-6(2)14-10-5-8(12)7(11)4-9(10)13/h4-6H,3,13H2,1-2H3
InChIKeyWHNLKXHBVPOCFC-UHFFFAOYSA-N
MW278.19 g/mol
LogP4.06
Rot. Bonds3

About 5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline

5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline (PubChem CID 66109593) has the molecular formula C10H13BrFNS and a molecular weight of 278.19 g/mol. Its IUPAC name is 5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline.

Molecular Properties

Compound Name5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline
PubChem CID66109593
Molecular FormulaC10H13BrFNS
Molecular Weight278.19 g/mol
Exact Mass276.99
IUPAC Name5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline
SMILESCCC(C)Sc1cc(F)c(Br)cc1N
InChIInChI=1S/C10H13BrFNS/c1-3-6(2)14-10-5-8(12)7(11)4-9(10)13/h4-6H,3,13H2,1-2H3
InChIKeyWHNLKXHBVPOCFC-UHFFFAOYSA-N
XLogP4.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-fluoro-2-(3-methylbutan-2-ylsulfanyl)aniline
CID 107747884
4-bromo-2-ethylsulfanyl-5-fluoroaniline
CID 116736796
4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine
CID 66112513
5-bromo-4-fluoro-2-pentan-3-yloxyaniline
CID 103482882
4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine
CID 103553859
5-bromo-2-(4-bromophenyl)sulfanyl-4-fluoroaniline
CID 66109602
(1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine
CID 63370316
2-(4-amino-2-fluoro-5-methylphenyl)sulfanylpropan-1-ol
CID 126984289
5-bromo-4-fluoro-2-propan-2-yloxyaniline
CID 66111938
(2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol
CID 79247969
2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol
CID 79248505
4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline
CID 51684097

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline?
The IUPAC name of 5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline (CID 66109593) is 5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline.
What is the SMILES notation for 5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline?
The canonical SMILES for 5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline is CCC(C)Sc1cc(F)c(Br)cc1N.
What is the InChIKey of 5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline?
The InChIKey is WHNLKXHBVPOCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNS/c1-3-6(2)14-10-5-8(12)7(11)4-9(10)13/h4-6H,3,13H2,1-2H3.
What are the key properties of 5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline?
5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline has a molecular weight of 278.19 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butan-2-ylsulfanyl-4-fluoroaniline is sourced from PubChem (CID 66109593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).