N-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine

C12H12ClF2N3S — CID 82774572

IUPACN-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2cc(F)c(Cl)cc2F)s1
InChIInChI=1S/C12H12ClF2N3S/c1-6(2)16-5-11-17-18-12(19-11)7-3-10(15)8(13)4-9(7)14/h3-4,6,16H,5H2,1-2H3
InChIKeySCXVFRXZKUEGQR-UHFFFAOYSA-N
MW303.77 g/mol
LogP3.63
Rot. Bonds4

About N-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine

N-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 82774572) has the molecular formula C12H12ClF2N3S and a molecular weight of 303.77 g/mol. Its IUPAC name is N-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID82774572
Molecular FormulaC12H12ClF2N3S
Molecular Weight303.77 g/mol
Exact Mass303.04
IUPAC NameN-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2cc(F)c(Cl)cc2F)s1
InChIInChI=1S/C12H12ClF2N3S/c1-6(2)16-5-11-17-18-12(19-11)7-3-10(15)8(13)4-9(7)14/h3-4,6,16H,5H2,1-2H3
InChIKeySCXVFRXZKUEGQR-UHFFFAOYSA-N
XLogP3.63
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.63
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-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 81263084
N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 79756401
N-[[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 66474509
N-[[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 114561266
4-[5-[(propan-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
CID 136885727
N-[[5-(2-fluoro-4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 102885665
N-[[4-(5-chlorothiophen-2-yl)-3-fluorophenyl]methyl]propan-2-amine
CID 81446769
N-[[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 107966964
N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80620865
2-(2,4-dichloro-5-fluorophenyl)-N-propan-2-ylpropan-1-amine
CID 66438476
3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107101157
N-[[5-(4-chloro-2-fluorophenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 79145835

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 82774572) is N-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(-c2cc(F)c(Cl)cc2F)s1.
What is the InChIKey of N-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is SCXVFRXZKUEGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3S/c1-6(2)16-5-11-17-18-12(19-11)7-3-10(15)8(13)4-9(7)14/h3-4,6,16H,5H2,1-2H3.
What are the key properties of N-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 303.77 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chloro-2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 82774572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).