N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine

C13H14Cl2FN3S — CID 65209242

IUPACN-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1snnc1-c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2FN3S/c1-13(2,3)17-6-11-12(18-19-20-11)7-4-10(16)9(15)5-8(7)14/h4-5,17H,6H2,1-3H3
InChIKeyCASMVWWCICMCGY-UHFFFAOYSA-N
MW334.25 g/mol
LogP4.54
Rot. Bonds3

About N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine

N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine (PubChem CID 65209242) has the molecular formula C13H14Cl2FN3S and a molecular weight of 334.25 g/mol. Its IUPAC name is N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine
PubChem CID65209242
Molecular FormulaC13H14Cl2FN3S
Molecular Weight334.25 g/mol
Exact Mass333.03
IUPAC NameN-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1snnc1-c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2FN3S/c1-13(2,3)17-6-11-12(18-19-20-11)7-4-10(16)9(15)5-8(7)14/h4-5,17H,6H2,1-3H3
InChIKeyCASMVWWCICMCGY-UHFFFAOYSA-N
XLogP4.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]cyclopropanamine
CID 65209348
N-[[4-(3,4-dimethylphenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 65208956
N-[[4-(2,4-dichlorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 65209016
N-[(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-2-methylpropan-2-amine
CID 82720453
N-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62137964
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride
CID 86718734
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
N-[[3-(3-chloro-2-fluorophenyl)-1,2-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 82807472
N-[[4-(3,4-difluorophenyl)thiadiazol-5-yl]methyl]ethanamine
CID 65209284
N-[[2-(2-fluorophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 114364657
5-(2,4-dichloro-5-fluorophenyl)-N-(2-methylpropyl)-1H-pyrazol-3-amine
CID 63530614
N-[[4-(3,4-difluorophenyl)thiadiazol-5-yl]methyl]propan-2-amine
CID 65209008

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine (CID 65209242) is N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1snnc1-c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is CASMVWWCICMCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FN3S/c1-13(2,3)17-6-11-12(18-19-20-11)7-4-10(16)9(15)5-8(7)14/h4-5,17H,6H2,1-3H3.
What are the key properties of N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine?
N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 334.25 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dichloro-5-fluorophenyl)thiadiazol-5-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 65209242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).