(4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine

C11H13BrFNO2S — CID 81441963

IUPAC(4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine
SMILESNC(c1ccc(Br)c(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13BrFNO2S/c12-9-2-1-7(5-10(9)13)11(14)8-3-4-17(15,16)6-8/h1-2,5,8,11H,3-4,6,14H2
InChIKeySTKHZWFHZLFYLA-UHFFFAOYSA-N
MW322.20 g/mol
LogP2.02
Rot. Bonds2

About (4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine

(4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 81441963) has the molecular formula C11H13BrFNO2S and a molecular weight of 322.20 g/mol. Its IUPAC name is (4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID81441963
Molecular FormulaC11H13BrFNO2S
Molecular Weight322.20 g/mol
Exact Mass320.98
IUPAC Name(4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine
SMILESNC(c1ccc(Br)c(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13BrFNO2S/c12-9-2-1-7(5-10(9)13)11(14)8-3-4-17(15,16)6-8/h1-2,5,8,11H,3-4,6,14H2
InChIKeySTKHZWFHZLFYLA-UHFFFAOYSA-N
XLogP2.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-(4-bromo-3-fluorophenyl)-cyclopentylmethanamine;hydrochloride
CID 171201791
(S)-(4-bromo-3-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171221330
[3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine
CID 104658136
5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 64904756
(4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 64905563
3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide
CID 64905816
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine
CID 64905167
(R)-(3-bromo-4-fluorophenyl)-cyclopropylmethanamine
CID 130739408
(4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine
CID 102827981
(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 105410237
(1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine
CID 115336531
(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 83230480

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of (4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine (CID 81441963) is (4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for (4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for (4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine is NC(c1ccc(Br)c(F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of (4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is STKHZWFHZLFYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2S/c12-9-2-1-7(5-10(9)13)11(14)8-3-4-17(15,16)6-8/h1-2,5,8,11H,3-4,6,14H2.
What are the key properties of (4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine?
(4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 322.20 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 81441963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).