[4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone

C12H12BrF2NOS — CID 125474315

IUPAC[4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1ccc(Br)cc1C(F)F)N1CCSCC1
InChIInChI=1S/C12H12BrF2NOS/c13-8-1-2-9(10(7-8)11(14)15)12(17)16-3-5-18-6-4-16/h1-2,7,11H,3-6H2
InChIKeyUTIKDZQGODSDBH-UHFFFAOYSA-N
MW336.20 g/mol
LogP3.58
Rot. Bonds2

About [4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone

[4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone (PubChem CID 125474315) has the molecular formula C12H12BrF2NOS and a molecular weight of 336.20 g/mol. Its IUPAC name is [4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
PubChem CID125474315
Molecular FormulaC12H12BrF2NOS
Molecular Weight336.20 g/mol
Exact Mass334.98
IUPAC Name[4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1ccc(Br)cc1C(F)F)N1CCSCC1
InChIInChI=1S/C12H12BrF2NOS/c13-8-1-2-9(10(7-8)11(14)15)12(17)16-3-5-18-6-4-16/h1-2,7,11H,3-6H2
InChIKeyUTIKDZQGODSDBH-UHFFFAOYSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone
CID 79722119
(5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 75417387
(4-bromophenyl)-[2-(thiomorpholine-4-carbonyl)phenyl]methanone
CID 55868160
3-bromo-1-[4-bromo-2-(difluoromethyl)phenyl]propan-1-one
CID 134623103
4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid
CID 61200340
[1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone
CID 51053912
(2-amino-4-bromophenyl)-(azepan-1-yl)methanone
CID 69071535
(2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107454910
2-(thiomorpholine-4-carbonyl)benzoic acid
CID 14298712
(4-bromo-2-hydroxyphenyl)-piperidin-1-ylmethanone
CID 47080583
(4-bromo-2-fluorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43420911
(4-bromo-2-hydroxyphenyl)-(4-bromopiperidin-1-yl)methanone
CID 80662371

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone (CID 125474315) is [4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone is O=C(c1ccc(Br)cc1C(F)F)N1CCSCC1.
What is the InChIKey of [4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is UTIKDZQGODSDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NOS/c13-8-1-2-9(10(7-8)11(14)15)12(17)16-3-5-18-6-4-16/h1-2,7,11H,3-6H2.
What are the key properties of [4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone?
[4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 336.20 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 125474315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).