4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol

C18H16F4S — CID 134374972

IUPAC4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol
SMILESFc1cc(C2CCC(S)CC2)ccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H16F4S/c19-15-7-11(10-1-4-13(23)5-2-10)3-6-14(15)12-8-16(20)18(22)17(21)9-12/h3,6-10,13,23H,1-2,4-5H2
InChIKeyGVMRSHIYYRTAGJ-UHFFFAOYSA-N
MW340.39 g/mol
LogP5.87
Rot. Bonds2

About 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol

4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol (PubChem CID 134374972) has the molecular formula C18H16F4S and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol.

Molecular Properties

Compound Name4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol
PubChem CID134374972
Molecular FormulaC18H16F4S
Molecular Weight340.39 g/mol
Exact Mass340.09
IUPAC Name4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol
SMILESFc1cc(C2CCC(S)CC2)ccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H16F4S/c19-15-7-11(10-1-4-13(23)5-2-10)3-6-14(15)12-8-16(20)18(22)17(21)9-12/h3,6-10,13,23H,1-2,4-5H2
InChIKeyGVMRSHIYYRTAGJ-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.39
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-ol
CID 141391242
4-[4-[4-(3,4-difluoro-5-methylphenyl)-3-fluorophenyl]cycloheptyl]cyclohexane-1-thiol
CID 139333213
4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one
CID 18787931
1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene
CID 54486923
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383566
4-[4-[4-(3,4-difluoro-5-phosphanylphenyl)-3-fluorophenyl]cyclohexyl]cyclohexan-1-ol
CID 134374865
5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 118283137
2-chloro-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;molecular hydrogen
CID 157087004
2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]aniline
CID 142540997
4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]cyclohexane-1-thiol
CID 130256822
carbonic acid;4-cyclopropyl-2-fluoro-1-phenylbenzene
CID 121300210

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol?
The IUPAC name of 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol (CID 134374972) is 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol.
What is the SMILES notation for 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol?
The canonical SMILES for 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol is Fc1cc(C2CCC(S)CC2)ccc1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol?
The InChIKey is GVMRSHIYYRTAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4S/c19-15-7-11(10-1-4-13(23)5-2-10)3-6-14(15)12-8-16(20)18(22)17(21)9-12/h3,6-10,13,23H,1-2,4-5H2.
What are the key properties of 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol?
4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol has a molecular weight of 340.39 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol is sourced from PubChem (CID 134374972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).