[2-(3-bromophenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine

C14H11BrF3NS — CID 63404717

IUPAC[2-(3-bromophenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine
SMILESNCc1cc(C(F)(F)F)ccc1Sc1cccc(Br)c1
InChIInChI=1S/C14H11BrF3NS/c15-11-2-1-3-12(7-11)20-13-5-4-10(14(16,17)18)6-9(13)8-19/h1-7H,8,19H2
InChIKeyUPZILUZRVPZMQF-UHFFFAOYSA-N
MW362.21 g/mol
LogP5.08
Rot. Bonds3

About [2-(3-bromophenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine

[2-(3-bromophenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine (PubChem CID 63404717) has the molecular formula C14H11BrF3NS and a molecular weight of 362.21 g/mol. Its IUPAC name is [2-(3-bromophenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-(3-bromophenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine
PubChem CID63404717
Molecular FormulaC14H11BrF3NS
Molecular Weight362.21 g/mol
Exact Mass360.97
IUPAC Name[2-(3-bromophenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine
SMILESNCc1cc(C(F)(F)F)ccc1Sc1cccc(Br)c1
InChIInChI=1S/C14H11BrF3NS/c15-11-2-1-3-12(7-11)20-13-5-4-10(14(16,17)18)6-9(13)8-19/h1-7H,8,19H2
InChIKeyUPZILUZRVPZMQF-UHFFFAOYSA-N
XLogP5.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.21
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [2-(3-bromophenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine (CID 63404717) is [2-(3-bromophenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [2-(3-bromophenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [2-(3-bromophenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine is NCc1cc(C(F)(F)F)ccc1Sc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine?
The InChIKey is UPZILUZRVPZMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NS/c15-11-2-1-3-12(7-11)20-13-5-4-10(14(16,17)18)6-9(13)8-19/h1-7H,8,19H2.
What are the key properties of [2-(3-bromophenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine?
[2-(3-bromophenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine has a molecular weight of 362.21 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)sulfanyl-5-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 63404717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).