4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine

C11H15BrFNS — CID 79706037

IUPAC4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine
SMILESCC(N)CCSCc1cc(F)cc(Br)c1
InChIInChI=1S/C11H15BrFNS/c1-8(14)2-3-15-7-9-4-10(12)6-11(13)5-9/h4-6,8H,2-3,7,14H2,1H3
InChIKeyQWVZJKVLZWWXNW-UHFFFAOYSA-N
MW292.22 g/mol
LogP3.56
Rot. Bonds5

About 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine

4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine (PubChem CID 79706037) has the molecular formula C11H15BrFNS and a molecular weight of 292.22 g/mol. Its IUPAC name is 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine
PubChem CID79706037
Molecular FormulaC11H15BrFNS
Molecular Weight292.22 g/mol
Exact Mass291.01
IUPAC Name4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine
SMILESCC(N)CCSCc1cc(F)cc(Br)c1
InChIInChI=1S/C11H15BrFNS/c1-8(14)2-3-15-7-9-4-10(12)6-11(13)5-9/h4-6,8H,2-3,7,14H2,1H3
InChIKeyQWVZJKVLZWWXNW-UHFFFAOYSA-N
XLogP3.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 53.56
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

4-[(3-bromo-4-fluorophenyl)methylsulfanyl]butan-2-amine
CID 66232791
3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline
CID 107749039
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]butan-2-amine
CID 66233280
1-(3-bromo-5-fluorophenyl)-4-methylpentan-3-amine
CID 79701954
3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile
CID 107749556
(2S)-4-(3,5-dibromophenyl)butan-2-amine
CID 130719784
1-bromo-3-(cyclopentylmethylsulfanylmethyl)-5-fluorobenzene
CID 79701580
tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate
CID 116687444
4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine
CID 114849731
6-(3-bromo-5-fluorophenyl)-2,2-dimethylhexan-3-amine
CID 79709444
1-(3-bromo-5-fluorophenyl)-3-propan-2-yloxypropan-2-amine
CID 105169372
1-(3-bromo-5-fluorophenyl)-2,3-dimethylbutan-2-amine
CID 79702565

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine?
The IUPAC name of 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine (CID 79706037) is 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine.
What is the SMILES notation for 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine?
The canonical SMILES for 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine is CC(N)CCSCc1cc(F)cc(Br)c1.
What is the InChIKey of 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine?
The InChIKey is QWVZJKVLZWWXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNS/c1-8(14)2-3-15-7-9-4-10(12)6-11(13)5-9/h4-6,8H,2-3,7,14H2,1H3.
What are the key properties of 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine?
4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine has a molecular weight of 292.22 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine is sourced from PubChem (CID 79706037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).