N-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine

C11H13BrF3NS — CID 75529857

IUPACN-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine
SMILESFC(F)(F)SCCCNCc1ccc(Br)cc1
InChIInChI=1S/C11H13BrF3NS/c12-10-4-2-9(3-5-10)8-16-6-1-7-17-11(13,14)15/h2-5,16H,1,6-8H2
InChIKeyOGGMBHDTCQGXBG-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.18
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine

N-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine (PubChem CID 75529857) has the molecular formula C11H13BrF3NS and a molecular weight of 328.20 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine
PubChem CID75529857
Molecular FormulaC11H13BrF3NS
Molecular Weight328.20 g/mol
Exact Mass326.99
IUPAC NameN-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine
SMILESFC(F)(F)SCCCNCc1ccc(Br)cc1
InChIInChI=1S/C11H13BrF3NS/c12-10-4-2-9(3-5-10)8-16-6-1-7-17-11(13,14)15/h2-5,16H,1,6-8H2
InChIKeyOGGMBHDTCQGXBG-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine (CID 75529857) is N-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine is FC(F)(F)SCCCNCc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine?
The InChIKey is OGGMBHDTCQGXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NS/c12-10-4-2-9(3-5-10)8-16-6-1-7-17-11(13,14)15/h2-5,16H,1,6-8H2.
What are the key properties of N-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine?
N-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine has a molecular weight of 328.20 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine is sourced from PubChem (CID 75529857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).