4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene

C17H18F4 — CID 59247636

IUPAC4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESCCC1CCC(c2ccc(C#CC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C17H18F4/c1-2-12-3-5-13(6-4-12)15-8-7-14(16(18)11-15)9-10-17(19,20)21/h7-8,11-13H,2-6H2,1H3
InChIKeyFFNHXZYHJUVMHG-UHFFFAOYSA-N
MW298.32 g/mol
LogP5.42
Rot. Bonds2

About 4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene

4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene (PubChem CID 59247636) has the molecular formula C17H18F4 and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene.

Molecular Properties

Compound Name4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene
PubChem CID59247636
Molecular FormulaC17H18F4
Molecular Weight298.32 g/mol
Exact Mass298.13
IUPAC Name4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESCCC1CCC(c2ccc(C#CC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C17H18F4/c1-2-12-3-5-13(6-4-12)15-8-7-14(16(18)11-15)9-10-17(19,20)21/h7-8,11-13H,2-6H2,1H3
InChIKeyFFNHXZYHJUVMHG-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.32
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247381
4-(4-ethylcyclohexyl)-1-[2-(4-ethylphenyl)ethynyl]-2-fluorobenzene
CID 14365891
2-fluoro-4-(4-propylcyclohexyl)-1-[2-(4-propylphenyl)ethynyl]benzene
CID 14365889
1-chloro-4-[4-[3-(4-ethylcyclohexyl)propyl]cyclohexyl]-2-fluorobenzene
CID 139725228
6-ethoxy-2-[4-[3-fluoro-4-[2-[3-fluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]phenyl]cyclohexyl]-1-benzothiophene
CID 134408917
1-(3,4-difluorophenyl)-4-(4-ethylcyclohexyl)cycloheptane
CID 130256431
5-[4-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 88998813
1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247553
1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247028
2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 59247704
5-[4-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247440
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene?
The IUPAC name of 4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene (CID 59247636) is 4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene.
What is the SMILES notation for 4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene?
The canonical SMILES for 4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene is CCC1CCC(c2ccc(C#CC(F)(F)F)c(F)c2)CC1.
What is the InChIKey of 4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene?
The InChIKey is FFNHXZYHJUVMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4/c1-2-12-3-5-13(6-4-12)15-8-7-14(16(18)11-15)9-10-17(19,20)21/h7-8,11-13H,2-6H2,1H3.
What are the key properties of 4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene?
4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene has a molecular weight of 298.32 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene is sourced from PubChem (CID 59247636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).