2-(2,3-difluoro-4-heptoxyphenyl)-5-nonyl-1,3,4-thiadiazole

C24H36F2N2OS — CID 19763018

IUPAC2-(2,3-difluoro-4-heptoxyphenyl)-5-nonyl-1,3,4-thiadiazole
SMILESCCCCCCCCCc1nnc(-c2ccc(OCCCCCCC)c(F)c2F)s1
InChIInChI=1S/C24H36F2N2OS/c1-3-5-7-9-10-11-13-15-21-27-28-24(30-21)19-16-17-20(23(26)22(19)25)29-18-14-12-8-6-4-2/h16-17H,3-15,18H2,1-2H3
InChIKeyVGHVKKLCYVHTGU-UHFFFAOYSA-N
MW438.63 g/mol
LogP8.13
Rot. Bonds16

About 2-(2,3-difluoro-4-heptoxyphenyl)-5-nonyl-1,3,4-thiadiazole

2-(2,3-difluoro-4-heptoxyphenyl)-5-nonyl-1,3,4-thiadiazole (PubChem CID 19763018) has the molecular formula C24H36F2N2OS and a molecular weight of 438.63 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-heptoxyphenyl)-5-nonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2,3-difluoro-4-heptoxyphenyl)-5-nonyl-1,3,4-thiadiazole
PubChem CID19763018
Molecular FormulaC24H36F2N2OS
Molecular Weight438.63 g/mol
Exact Mass438.25
IUPAC Name2-(2,3-difluoro-4-heptoxyphenyl)-5-nonyl-1,3,4-thiadiazole
SMILESCCCCCCCCCc1nnc(-c2ccc(OCCCCCCC)c(F)c2F)s1
InChIInChI=1S/C24H36F2N2OS/c1-3-5-7-9-10-11-13-15-21-27-28-24(30-21)19-16-17-20(23(26)22(19)25)29-18-14-12-8-6-4-2/h16-17H,3-15,18H2,1-2H3
InChIKeyVGHVKKLCYVHTGU-UHFFFAOYSA-N
XLogP8.13
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
2-[4-(4-octoxyphenyl)phenyl]-5-pentyl-1,3,4-thiadiazole
CID 14418890
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene
CID 141293741

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-heptoxyphenyl)-5-nonyl-1,3,4-thiadiazole?
The IUPAC name of 2-(2,3-difluoro-4-heptoxyphenyl)-5-nonyl-1,3,4-thiadiazole (CID 19763018) is 2-(2,3-difluoro-4-heptoxyphenyl)-5-nonyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2,3-difluoro-4-heptoxyphenyl)-5-nonyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(2,3-difluoro-4-heptoxyphenyl)-5-nonyl-1,3,4-thiadiazole is CCCCCCCCCc1nnc(-c2ccc(OCCCCCCC)c(F)c2F)s1.
What is the InChIKey of 2-(2,3-difluoro-4-heptoxyphenyl)-5-nonyl-1,3,4-thiadiazole?
The InChIKey is VGHVKKLCYVHTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2N2OS/c1-3-5-7-9-10-11-13-15-21-27-28-24(30-21)19-16-17-20(23(26)22(19)25)29-18-14-12-8-6-4-2/h16-17H,3-15,18H2,1-2H3.
What are the key properties of 2-(2,3-difluoro-4-heptoxyphenyl)-5-nonyl-1,3,4-thiadiazole?
2-(2,3-difluoro-4-heptoxyphenyl)-5-nonyl-1,3,4-thiadiazole has a molecular weight of 438.63 g/mol, XLogP of 8.13, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-heptoxyphenyl)-5-nonyl-1,3,4-thiadiazole is sourced from PubChem (CID 19763018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).