1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene

C21H20F4 — CID 54486923

IUPAC1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene
SMILESCC=CC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C21H20F4/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(22)10-15)16-11-19(23)21(25)20(24)12-16/h2-3,8-14H,4-7H2,1H3
InChIKeyXSYWOMIEELHXIY-UHFFFAOYSA-N
MW348.38 g/mol
LogP6.76
Rot. Bonds3

About 1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene

1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene (PubChem CID 54486923) has the molecular formula C21H20F4 and a molecular weight of 348.38 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene
PubChem CID54486923
Molecular FormulaC21H20F4
Molecular Weight348.38 g/mol
Exact Mass348.15
IUPAC Name1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene
SMILESCC=CC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C21H20F4/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(22)10-15)16-11-19(23)21(25)20(24)12-16/h2-3,8-14H,4-7H2,1H3
InChIKeyXSYWOMIEELHXIY-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.38
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-ol
CID 141391242
4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexane-1-thiol
CID 134374972
2-[3-fluoro-4-(4-methylphenyl)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868059
2,3-difluoro-1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
CID 118858785
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 77345350
5-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 15509288
4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-one
CID 18787931
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869120
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene
CID 77345346
5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59328154
1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 70820945
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene (CID 54486923) is 1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene is CC=CC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene?
The InChIKey is XSYWOMIEELHXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(22)10-15)16-11-19(23)21(25)20(24)12-16/h2-3,8-14H,4-7H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene?
1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene has a molecular weight of 348.38 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 54486923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).