N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine

C12H13BrFN3S — CID 114561266

IUPACN-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2c(F)cccc2Br)s1
InChIInChI=1S/C12H13BrFN3S/c1-7(2)15-6-10-16-17-12(18-10)11-8(13)4-3-5-9(11)14/h3-5,7,15H,6H2,1-2H3
InChIKeyAJRBQXLRDQFSAL-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.60
Rot. Bonds4

About N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine

N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 114561266) has the molecular formula C12H13BrFN3S and a molecular weight of 330.23 g/mol. Its IUPAC name is N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID114561266
Molecular FormulaC12H13BrFN3S
Molecular Weight330.23 g/mol
Exact Mass329.00
IUPAC NameN-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2c(F)cccc2Br)s1
InChIInChI=1S/C12H13BrFN3S/c1-7(2)15-6-10-16-17-12(18-10)11-8(13)4-3-5-9(11)14/h3-5,7,15H,6H2,1-2H3
InChIKeyAJRBQXLRDQFSAL-UHFFFAOYSA-N
XLogP3.60
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 114561280
N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 79756401
N-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 81263084
1-[2-(2-bromo-6-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114887813
N-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 82774572
1-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114887585
N-[[2-(2-bromo-6-fluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 114887802
4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
CID 136885727
N-[(3-bromo-2-fluorophenyl)methyl]propan-2-amine
CID 70699698
N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80620198
N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 66474509
N-[[5-(2,3-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80624122

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 114561266) is N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(-c2c(F)cccc2Br)s1.
What is the InChIKey of N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is AJRBQXLRDQFSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3S/c1-7(2)15-6-10-16-17-12(18-10)11-8(13)4-3-5-9(11)14/h3-5,7,15H,6H2,1-2H3.
What are the key properties of N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 330.23 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 114561266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).