N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline

C12H13ClFN3S — CID 52835681

IUPACN-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline
SMILESCC(C)N(Cc1nnsc1Cl)c1ccc(F)cc1
InChIInChI=1S/C12H13ClFN3S/c1-8(2)17(7-11-12(13)18-16-15-11)10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyKFTVJCVRHVHHBX-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.75
Rot. Bonds4

About N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline

N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline (PubChem CID 52835681) has the molecular formula C12H13ClFN3S and a molecular weight of 285.78 g/mol. Its IUPAC name is N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline
PubChem CID52835681
Molecular FormulaC12H13ClFN3S
Molecular Weight285.78 g/mol
Exact Mass285.05
IUPAC NameN-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline
SMILESCC(C)N(Cc1nnsc1Cl)c1ccc(F)cc1
InChIInChI=1S/C12H13ClFN3S/c1-8(2)17(7-11-12(13)18-16-15-11)10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyKFTVJCVRHVHHBX-UHFFFAOYSA-N
XLogP3.75
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline?
The IUPAC name of N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline (CID 52835681) is N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline.
What is the SMILES notation for N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline?
The canonical SMILES for N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline is CC(C)N(Cc1nnsc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline?
The InChIKey is KFTVJCVRHVHHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3S/c1-8(2)17(7-11-12(13)18-16-15-11)10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline?
N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline has a molecular weight of 285.78 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline is sourced from PubChem (CID 52835681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).