2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine

C11H13BrF3NS — CID 116617877

IUPAC2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESNCC(CCSC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C11H13BrF3NS/c12-10-3-1-2-8(6-10)9(7-16)4-5-17-11(13,14)15/h1-3,6,9H,4-5,7,16H2
InChIKeyXNYIUNQJWMUGEP-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.13
Rot. Bonds5

About 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine

2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine (PubChem CID 116617877) has the molecular formula C11H13BrF3NS and a molecular weight of 328.20 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine
PubChem CID116617877
Molecular FormulaC11H13BrF3NS
Molecular Weight328.20 g/mol
Exact Mass326.99
IUPAC Name2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESNCC(CCSC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C11H13BrF3NS/c12-10-3-1-2-8(6-10)9(7-16)4-5-17-11(13,14)15/h1-3,6,9H,4-5,7,16H2
InChIKeyXNYIUNQJWMUGEP-UHFFFAOYSA-N
XLogP4.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol
CID 116627906
2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617873
2-phenyl-5-(trifluoromethylsulfanyl)pentan-1-amine
CID 116628129
(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891274
2-(3-bromophenyl)-5-methoxypentan-1-amine
CID 79442544
2-(3-bromophenyl)-4-phenoxybutan-1-amine
CID 79442992
2-(3-bromophenyl)-N'-methylpropane-1,3-diamine
CID 20546518
2-(3-bromophenyl)-5-ethoxypentan-1-amine
CID 79442547
2-(3-bromophenyl)-4-ethylhexan-1-amine
CID 82929806
4-amino-2-(3-bromophenyl)butan-1-ol
CID 115045172
(4S)-5-amino-4-(3-bromophenyl)pentan-2-one
CID 166707434
2-(3-bromophenyl)-3-thiophen-2-ylpropan-1-amine
CID 79016135

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine?
The IUPAC name of 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine (CID 116617877) is 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine?
The canonical SMILES for 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine is NCC(CCSC(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine?
The InChIKey is XNYIUNQJWMUGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NS/c12-10-3-1-2-8(6-10)9(7-16)4-5-17-11(13,14)15/h1-3,6,9H,4-5,7,16H2.
What are the key properties of 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine?
2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine has a molecular weight of 328.20 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine is sourced from PubChem (CID 116617877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).