1-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine

C16H17BrFNS — CID 62804415

IUPAC1-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine
SMILESCCC(N)C(Sc1cccc(Br)c1)c1ccc(F)cc1
InChIInChI=1S/C16H17BrFNS/c1-2-15(19)16(11-6-8-13(18)9-7-11)20-14-5-3-4-12(17)10-14/h3-10,15-16H,2,19H2,1H3
InChIKeyYXMWRINVWAAAEB-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.16
Rot. Bonds5

About 1-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine

1-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine (PubChem CID 62804415) has the molecular formula C16H17BrFNS and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine
PubChem CID62804415
Molecular FormulaC16H17BrFNS
Molecular Weight354.29 g/mol
Exact Mass353.02
IUPAC Name1-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine
SMILESCCC(N)C(Sc1cccc(Br)c1)c1ccc(F)cc1
InChIInChI=1S/C16H17BrFNS/c1-2-15(19)16(11-6-8-13(18)9-7-11)20-14-5-3-4-12(17)10-14/h3-10,15-16H,2,19H2,1H3
InChIKeyYXMWRINVWAAAEB-UHFFFAOYSA-N
XLogP5.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine (CID 62804415) is 1-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine is CCC(N)C(Sc1cccc(Br)c1)c1ccc(F)cc1.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine?
The InChIKey is YXMWRINVWAAAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNS/c1-2-15(19)16(11-6-8-13(18)9-7-11)20-14-5-3-4-12(17)10-14/h3-10,15-16H,2,19H2,1H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine?
1-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine has a molecular weight of 354.29 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine is sourced from PubChem (CID 62804415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).