3-chloro-4-fluoro-N-(thiadiazol-4-ylmethyl)aniline

C9H7ClFN3S — CID 43664094

IUPAC3-chloro-4-fluoro-N-(thiadiazol-4-ylmethyl)aniline
SMILESFc1ccc(NCc2csnn2)cc1Cl
InChIInChI=1S/C9H7ClFN3S/c10-8-3-6(1-2-9(8)11)12-4-7-5-15-14-13-7/h1-3,5,12H,4H2
InChIKeyKEJKILJBPNIOGU-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.94
Rot. Bonds3

About 3-chloro-4-fluoro-N-(thiadiazol-4-ylmethyl)aniline

3-chloro-4-fluoro-N-(thiadiazol-4-ylmethyl)aniline (PubChem CID 43664094) has the molecular formula C9H7ClFN3S and a molecular weight of 243.69 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(thiadiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(thiadiazol-4-ylmethyl)aniline
PubChem CID43664094
Molecular FormulaC9H7ClFN3S
Molecular Weight243.69 g/mol
Exact Mass243.00
IUPAC Name3-chloro-4-fluoro-N-(thiadiazol-4-ylmethyl)aniline
SMILESFc1ccc(NCc2csnn2)cc1Cl
InChIInChI=1S/C9H7ClFN3S/c10-8-3-6(1-2-9(8)11)12-4-7-5-15-14-13-7/h1-3,5,12H,4H2
InChIKeyKEJKILJBPNIOGU-UHFFFAOYSA-N
XLogP2.94
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-N-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]amine
CID 1483131
N-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-4-(trifluoromethyl)aniline
CID 1483132
N-(3-chlorophenyl)-N-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]amine
CID 1475984
2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline
CID 84586847
N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-N-propan-2-ylaniline
CID 52835681
N-(3-chloro-2-fluorophenyl)-4-(difluoromethyl)thiadiazole-5-carbothioamide
CID 135154161
5-Chloro-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]thiadiazole
CID 43407835
2-chloro-N-(thiadiazol-4-ylmethyl)-5-(trifluoromethyl)aniline
CID 43663805
2,3,4-trifluoro-N-(thiadiazol-4-ylmethyl)aniline
CID 43663856
2,5-difluoro-N-[(1,2,3-thiadiazol-4-yl)methyl]aniline
CID 43663857
4-chloro-N-(thiadiazol-4-ylmethyl)-2-(trifluoromethyl)aniline
CID 43663868
3,4-difluoro-N-[(1,2,3-thiadiazol-4-yl)methyl]aniline
CID 43663900

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(thiadiazol-4-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-fluoro-N-(thiadiazol-4-ylmethyl)aniline (CID 43664094) is 3-chloro-4-fluoro-N-(thiadiazol-4-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-(thiadiazol-4-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-(thiadiazol-4-ylmethyl)aniline is Fc1ccc(NCc2csnn2)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-(thiadiazol-4-ylmethyl)aniline?
The InChIKey is KEJKILJBPNIOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3S/c10-8-3-6(1-2-9(8)11)12-4-7-5-15-14-13-7/h1-3,5,12H,4H2.
What are the key properties of 3-chloro-4-fluoro-N-(thiadiazol-4-ylmethyl)aniline?
3-chloro-4-fluoro-N-(thiadiazol-4-ylmethyl)aniline has a molecular weight of 243.69 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(thiadiazol-4-ylmethyl)aniline is sourced from PubChem (CID 43664094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).