[4-[(4-bromophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine

C14H13BrFNS — CID 43529869

IUPAC[4-[(4-bromophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine
SMILESNCc1ccc(CSc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C14H13BrFNS/c15-12-3-5-13(6-4-12)18-9-11-2-1-10(8-17)7-14(11)16/h1-7H,8-9,17H2
InChIKeyPVAVHUSYQXWSBH-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.34
Rot. Bonds4

About [4-[(4-bromophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine

[4-[(4-bromophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine (PubChem CID 43529869) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is [4-[(4-bromophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-[(4-bromophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine
PubChem CID43529869
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name[4-[(4-bromophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine
SMILESNCc1ccc(CSc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C14H13BrFNS/c15-12-3-5-13(6-4-12)18-9-11-2-1-10(8-17)7-14(11)16/h1-7H,8-9,17H2
InChIKeyPVAVHUSYQXWSBH-UHFFFAOYSA-N
XLogP4.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine?
The IUPAC name of [4-[(4-bromophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine (CID 43529869) is [4-[(4-bromophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine.
What is the SMILES notation for [4-[(4-bromophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine?
The canonical SMILES for [4-[(4-bromophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine is NCc1ccc(CSc2ccc(Br)cc2)c(F)c1.
What is the InChIKey of [4-[(4-bromophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine?
The InChIKey is PVAVHUSYQXWSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c15-12-3-5-13(6-4-12)18-9-11-2-1-10(8-17)7-14(11)16/h1-7H,8-9,17H2.
What are the key properties of [4-[(4-bromophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine?
[4-[(4-bromophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine has a molecular weight of 326.23 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine is sourced from PubChem (CID 43529869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).