2-[(3-bromophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine

C10H11BrF3NOS — CID 103372587

IUPAC2-[(3-bromophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine
SMILESNCC(CS(=O)c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H11BrF3NOS/c11-8-2-1-3-9(4-8)17(16)6-7(5-15)10(12,13)14/h1-4,7H,5-6,15H2
InChIKeyPPODDDADJJGBEN-UHFFFAOYSA-N
MW330.17 g/mol
LogP2.69
Rot. Bonds4

About 2-[(3-bromophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine

2-[(3-bromophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 103372587) has the molecular formula C10H11BrF3NOS and a molecular weight of 330.17 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine
PubChem CID103372587
Molecular FormulaC10H11BrF3NOS
Molecular Weight330.17 g/mol
Exact Mass328.97
IUPAC Name2-[(3-bromophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine
SMILESNCC(CS(=O)c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H11BrF3NOS/c11-8-2-1-3-9(4-8)17(16)6-7(5-15)10(12,13)14/h1-4,7H,5-6,15H2
InChIKeyPPODDDADJJGBEN-UHFFFAOYSA-N
XLogP2.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine (CID 103372587) is 2-[(3-bromophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine is NCC(CS(=O)c1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of 2-[(3-bromophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is PPODDDADJJGBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NOS/c11-8-2-1-3-9(4-8)17(16)6-7(5-15)10(12,13)14/h1-4,7H,5-6,15H2.
What are the key properties of 2-[(3-bromophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine?
2-[(3-bromophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 330.17 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)sulfinylmethyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 103372587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).