1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine

C14H17BrFN3S — CID 81436314

IUPAC1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
SMILESCc1nc(CN(C)C(CN)c2ccc(Br)c(F)c2)cs1
InChIInChI=1S/C14H17BrFN3S/c1-9-18-11(8-20-9)7-19(2)14(6-17)10-3-4-12(15)13(16)5-10/h3-5,8,14H,6-7,17H2,1-2H3
InChIKeyWARZVSQDASYVMK-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.48
Rot. Bonds5

About 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine

1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine (PubChem CID 81436314) has the molecular formula C14H17BrFN3S and a molecular weight of 358.28 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
PubChem CID81436314
Molecular FormulaC14H17BrFN3S
Molecular Weight358.28 g/mol
Exact Mass357.03
IUPAC Name1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
SMILESCc1nc(CN(C)C(CN)c2ccc(Br)c(F)c2)cs1
InChIInChI=1S/C14H17BrFN3S/c1-9-18-11(8-20-9)7-19(2)14(6-17)10-3-4-12(15)13(16)5-10/h3-5,8,14H,6-7,17H2,1-2H3
InChIKeyWARZVSQDASYVMK-UHFFFAOYSA-N
XLogP3.48
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine (CID 81436314) is 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine is Cc1nc(CN(C)C(CN)c2ccc(Br)c(F)c2)cs1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine?
The InChIKey is WARZVSQDASYVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3S/c1-9-18-11(8-20-9)7-19(2)14(6-17)10-3-4-12(15)13(16)5-10/h3-5,8,14H,6-7,17H2,1-2H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine?
1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine has a molecular weight of 358.28 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 81436314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).