1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine

C13H16BrClFNO2S — CID 105398705

IUPAC1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(Cl)c(Br)cc1F)C1CCCCS1(=O)=O
InChIInChI=1S/C13H16BrClFNO2S/c1-17-13(12-4-2-3-5-20(12,18)19)8-6-10(15)9(14)7-11(8)16/h6-7,12-13,17H,2-5H2,1H3
InChIKeyDTXOGPTVPBPBTN-UHFFFAOYSA-N
MW384.70 g/mol
LogP3.47
Rot. Bonds3

About 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine

1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine (PubChem CID 105398705) has the molecular formula C13H16BrClFNO2S and a molecular weight of 384.70 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
PubChem CID105398705
Molecular FormulaC13H16BrClFNO2S
Molecular Weight384.70 g/mol
Exact Mass382.98
IUPAC Name1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(Cl)c(Br)cc1F)C1CCCCS1(=O)=O
InChIInChI=1S/C13H16BrClFNO2S/c1-17-13(12-4-2-3-5-20(12,18)19)8-6-10(15)9(14)7-11(8)16/h6-7,12-13,17H,2-5H2,1H3
InChIKeyDTXOGPTVPBPBTN-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.70
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dichloro-4-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104519095
1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115801368
1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104545857
1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 107515345
1-(1,1-dioxothian-2-yl)-1-(4-fluoro-3,5-dimethylphenyl)-N-methylmethanamine
CID 104518931
N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine
CID 105398992
1-(7-bromo-1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104519044
1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
CID 104518499
1-(2,3-dimethylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115850460
1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-(2-phenylcyclopropyl)methanamine
CID 105398891
N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104519062
N-[7-bicyclo[4.1.0]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 105399168

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine (CID 105398705) is 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine is CNC(c1cc(Cl)c(Br)cc1F)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
The InChIKey is DTXOGPTVPBPBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO2S/c1-17-13(12-4-2-3-5-20(12,18)19)8-6-10(15)9(14)7-11(8)16/h6-7,12-13,17H,2-5H2,1H3.
What are the key properties of 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine?
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine has a molecular weight of 384.70 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine is sourced from PubChem (CID 105398705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).