3-(2-bromophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine

C10H11BrF3NS — CID 43753392

IUPAC3-(2-bromophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine
SMILESNCCC(Sc1ccccc1Br)C(F)(F)F
InChIInChI=1S/C10H11BrF3NS/c11-7-3-1-2-4-8(7)16-9(5-6-15)10(12,13)14/h1-4,9H,5-6,15H2
InChIKeyLCBFEHCFYJTYLQ-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.82
Rot. Bonds4

About 3-(2-bromophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine

3-(2-bromophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine (PubChem CID 43753392) has the molecular formula C10H11BrF3NS and a molecular weight of 314.17 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine
PubChem CID43753392
Molecular FormulaC10H11BrF3NS
Molecular Weight314.17 g/mol
Exact Mass312.97
IUPAC Name3-(2-bromophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine
SMILESNCCC(Sc1ccccc1Br)C(F)(F)F
InChIInChI=1S/C10H11BrF3NS/c11-7-3-1-2-4-8(7)16-9(5-6-15)10(12,13)14/h1-4,9H,5-6,15H2
InChIKeyLCBFEHCFYJTYLQ-UHFFFAOYSA-N
XLogP3.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-Bromophenylthio)-N,N-dimethylethanamine
CID 46233353
2-[(2-Bromophenyl)sulfanyl]ethan-1-amine
CID 12130483
1-[(2-Aminoethyl)sulfanyl]-4-bromobenzene
CID 420615
1-((2-Aminoethyl)sulfanyl)-4-bromobenzene hydrochloride
CID 17480033
1-(4-Bromophenyl)sulfanylpropan-2-amine
CID 13682065
1-(2-Bromophenyl)sulfanylpropan-2-amine
CID 64613297
1-(3-Bromophenyl)sulfanylpropan-2-amine
CID 64634759
1-Bromo-2-[(2,2,2-trifluoroethyl)sulfanyl]benzene
CID 13698061
3-(3-Bromo-4-fluorophenyl)sulfinylpropan-1-amine
CID 176573484
3-(3-Bromo-4-fluorophenyl)sulfanylpropan-1-amine
CID 176573833
3-(3-Bromo-2-fluorophenyl)sulfinylpropan-1-amine
CID 176660395
3-[(4-Bromophenyl)sulfanyl]propan-1-amine--hydrogen chloride (1/1)
CID 13018773

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine (CID 43753392) is 3-(2-bromophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine is NCCC(Sc1ccccc1Br)C(F)(F)F.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is LCBFEHCFYJTYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NS/c11-7-3-1-2-4-8(7)16-9(5-6-15)10(12,13)14/h1-4,9H,5-6,15H2.
What are the key properties of 3-(2-bromophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine?
3-(2-bromophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 314.17 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 43753392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).