1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one

C21H24F4O — CID 118287037

IUPAC1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one
SMILESCCCC1CCC(C#Cc2ccc(C(=O)CC)c(C(F)(F)F)c2F)CC1
InChIInChI=1S/C21H24F4O/c1-3-5-14-6-8-15(9-7-14)10-11-16-12-13-17(18(26)4-2)19(20(16)22)21(23,24)25/h12-15H,3-9H2,1-2H3
InChIKeyMLOOJCDOGZAIIG-UHFFFAOYSA-N
MW368.41 g/mol
LogP6.40
Rot. Bonds4

About 1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one

1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 118287037) has the molecular formula C21H24F4O and a molecular weight of 368.41 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one
PubChem CID118287037
Molecular FormulaC21H24F4O
Molecular Weight368.41 g/mol
Exact Mass368.18
IUPAC Name1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one
SMILESCCCC1CCC(C#Cc2ccc(C(=O)CC)c(C(F)(F)F)c2F)CC1
InChIInChI=1S/C21H24F4O/c1-3-5-14-6-8-15(9-7-14)10-11-16-12-13-17(18(26)4-2)19(20(16)22)21(23,24)25/h12-15H,3-9H2,1-2H3
InChIKeyMLOOJCDOGZAIIG-UHFFFAOYSA-N
XLogP6.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.41
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-4-propanoyl-3-(trifluoromethyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 118287048
1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 68646551
2,3-difluoro-1-methyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 68646305
1-[2-hydroxy-4-(4-propylcyclohexyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 58942432
1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one
CID 131991209
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 68646201
1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983671
1-[3-fluoro-2-hydroxy-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]propan-1-one
CID 58942520
1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene
CID 19984196
5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 171752412
2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene
CID 19985025
1-[4-[difluoro-(4-methylcyclohexyl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 131991210

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one (CID 118287037) is 1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one is CCCC1CCC(C#Cc2ccc(C(=O)CC)c(C(F)(F)F)c2F)CC1.
What is the InChIKey of 1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is MLOOJCDOGZAIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4O/c1-3-5-14-6-8-15(9-7-14)10-11-16-12-13-17(18(26)4-2)19(20(16)22)21(23,24)25/h12-15H,3-9H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one?
1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 368.41 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]-2-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 118287037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).