4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol

C19H12F4OS — CID 139515354

IUPAC4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol
SMILESFc1cc(-c2ccc(S)cc2)ccc1COc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H12F4OS/c20-16-7-12(11-3-5-15(25)6-4-11)1-2-13(16)10-24-14-8-17(21)19(23)18(22)9-14/h1-9,25H,10H2
InChIKeyVJWHCSBYTHEHAV-UHFFFAOYSA-N
MW364.36 g/mol
LogP5.78
Rot. Bonds4

About 4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol

4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol (PubChem CID 139515354) has the molecular formula C19H12F4OS and a molecular weight of 364.36 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol.

Molecular Properties

Compound Name4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol
PubChem CID139515354
Molecular FormulaC19H12F4OS
Molecular Weight364.36 g/mol
Exact Mass364.05
IUPAC Name4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol
SMILESFc1cc(-c2ccc(S)cc2)ccc1COc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H12F4OS/c20-16-7-12(11-3-5-15(25)6-4-11)1-2-13(16)10-24-14-8-17(21)19(23)18(22)9-14/h1-9,25H,10H2
InChIKeyVJWHCSBYTHEHAV-UHFFFAOYSA-N
XLogP5.78
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.36
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene
CID 129159545
1-ethyl-2,3-difluoro-4-[[4-(3-fluoro-4-propylphenyl)phenoxy]methyl]benzene
CID 70961305
1,2,3-trifluoro-5-[4-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]benzene
CID 154500578
2,4-difluoro-1-[(4-fluorophenoxy)methyl]benzene
CID 64765828
1,2-difluoro-4-[[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]methoxy]benzene
CID 18513414
1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-4-ethyl-2,3-difluorobenzene
CID 58140954
1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 102036463
1-[(4-bromophenoxy)methyl]-2,4-difluorobenzene
CID 63531797
2,3-difluoro-6-[(2-fluoro-4-prop-2-enoxyphenyl)methoxy]naphthalene
CID 139854596
4-[(2-fluoro-4-methoxyphenyl)methoxy]-N-methylaniline
CID 102878273
1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene
CID 90411734
1-[(4-bromophenoxy)methyl]-4-chloro-2-fluorobenzene
CID 97046774

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol?
The IUPAC name of 4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol (CID 139515354) is 4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol.
What is the SMILES notation for 4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol?
The canonical SMILES for 4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol is Fc1cc(-c2ccc(S)cc2)ccc1COc1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol?
The InChIKey is VJWHCSBYTHEHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4OS/c20-16-7-12(11-3-5-15(25)6-4-11)1-2-13(16)10-24-14-8-17(21)19(23)18(22)9-14/h1-9,25H,10H2.
What are the key properties of 4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol?
4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol has a molecular weight of 364.36 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[(3,4,5-trifluorophenoxy)methyl]phenyl]benzenethiol is sourced from PubChem (CID 139515354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).