N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine

C12H15BrFNO2S — CID 43424919

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCc2ccc(Br)cc2F)CCS(=O)(=O)C1
InChIInChI=1S/C12H15BrFNO2S/c1-12(4-5-18(16,17)8-12)15-7-9-2-3-10(13)6-11(9)14/h2-3,6,15H,4-5,7-8H2,1H3
InChIKeyNRXUKFDOVWRXRJ-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.26
Rot. Bonds3

About N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine

N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43424919) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID43424919
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCc2ccc(Br)cc2F)CCS(=O)(=O)C1
InChIInChI=1S/C12H15BrFNO2S/c1-12(4-5-18(16,17)8-12)15-7-9-2-3-10(13)6-11(9)14/h2-3,6,15H,4-5,7-8H2,1H3
InChIKeyNRXUKFDOVWRXRJ-UHFFFAOYSA-N
XLogP2.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 103952668
N-[(4-bromo-2-fluorophenyl)methyl]-1-methylcyclobutan-1-amine
CID 115765891
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81436602
N-[(2-chloro-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 112651979
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43780109
(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 129364703
N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81145602
N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424910
[1-[(4-bromo-2-fluorophenyl)methylamino]cyclopentyl]methanol
CID 62522578
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388071
N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine
CID 65024824
N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 60720146

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 43424919) is N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine is CC1(NCc2ccc(Br)cc2F)CCS(=O)(=O)C1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is NRXUKFDOVWRXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2S/c1-12(4-5-18(16,17)8-12)15-7-9-2-3-10(13)6-11(9)14/h2-3,6,15H,4-5,7-8H2,1H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 336.23 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43424919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).