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

C12H15BrFNO2S — CID 81436602

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCc2ccc(Br)c(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15BrFNO2S/c1-12(4-5-18(16,17)8-12)15-7-9-2-3-10(13)11(14)6-9/h2-3,6,15H,4-5,7-8H2,1H3
InChIKeyFVKHHQSAFWONDV-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.26
Rot. Bonds3

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

N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 81436602) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID81436602
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCc2ccc(Br)c(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15BrFNO2S/c1-12(4-5-18(16,17)8-12)15-7-9-2-3-10(13)11(14)6-9/h2-3,6,15H,4-5,7-8H2,1H3
InChIKeyFVKHHQSAFWONDV-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-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81145602
N-[(4-bromo-3-fluorophenyl)methyl]-1-methylcyclopropan-1-amine
CID 115702499
(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 129364703
N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424919
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 103998216
N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 115526152
2-ethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 43679743
N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679696
N-[(2-chloro-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 112651979
N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 103952668
2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 43679702
N-[(3-bromo-4-fluorophenyl)methyl]-1-methylcyclobutan-1-amine
CID 115765892

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 81436602) is N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine is CC1(NCc2ccc(Br)c(F)c2)CCS(=O)(=O)C1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is FVKHHQSAFWONDV-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)11(14)6-9/h2-3,6,15H,4-5,7-8H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[(4-bromo-3-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-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 81436602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).