N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine

C12H11ClFN3S — CID 82878882

IUPACN-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
SMILESFc1ccc(-c2nnc(CNC3CC3)s2)cc1Cl
InChIInChI=1S/C12H11ClFN3S/c13-9-5-7(1-4-10(9)14)12-17-16-11(18-12)6-15-8-2-3-8/h1,4-5,8,15H,2-3,6H2
InChIKeyUBIVMIKFMRZCCE-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.25
Rot. Bonds4

About N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine

N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine (PubChem CID 82878882) has the molecular formula C12H11ClFN3S and a molecular weight of 283.76 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
PubChem CID82878882
Molecular FormulaC12H11ClFN3S
Molecular Weight283.76 g/mol
Exact Mass283.03
IUPAC NameN-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
SMILESFc1ccc(-c2nnc(CNC3CC3)s2)cc1Cl
InChIInChI=1S/C12H11ClFN3S/c13-9-5-7(1-4-10(9)14)12-17-16-11(18-12)6-15-8-2-3-8/h1,4-5,8,15H,2-3,6H2
InChIKeyUBIVMIKFMRZCCE-UHFFFAOYSA-N
XLogP3.25
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine
CID 107995167
2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 80502983
N-[[5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 79756560
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]cyclopropanamine;hydrochloride
CID 17333117
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 82877115
N-[[5-(5-methylfuran-3-yl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 114823813
N-[[5-(2-chlorofuran-3-yl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 106690501
N-[[2-fluoro-5-(2,4,6-trichlorophenyl)phenyl]methyl]cyclopropanamine
CID 105350055
N-[[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 107942008
N-[[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]methyl]cyclopropanamine
CID 82880087
N-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methyl]cyclopropanamine
CID 82879138
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 82877116

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine (CID 82878882) is N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine is Fc1ccc(-c2nnc(CNC3CC3)s2)cc1Cl.
What is the InChIKey of N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
The InChIKey is UBIVMIKFMRZCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3S/c13-9-5-7(1-4-10(9)14)12-17-16-11(18-12)6-15-8-2-3-8/h1,4-5,8,15H,2-3,6H2.
What are the key properties of N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine?
N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine has a molecular weight of 283.76 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 82878882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).