1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene

C18H19ClF4 — CID 59247553

IUPAC1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESCCCC1CCC(c2cc(F)c(C#CC(F)(F)F)c(Cl)c2)CC1
InChIInChI=1S/C18H19ClF4/c1-2-3-12-4-6-13(7-5-12)14-10-16(19)15(17(20)11-14)8-9-18(21,22)23/h10-13H,2-7H2,1H3
InChIKeyNVIUNMGIHNPJFE-UHFFFAOYSA-N
MW346.80 g/mol
LogP6.47
Rot. Bonds3

About 1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene

1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene (PubChem CID 59247553) has the molecular formula C18H19ClF4 and a molecular weight of 346.80 g/mol. Its IUPAC name is 1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene
PubChem CID59247553
Molecular FormulaC18H19ClF4
Molecular Weight346.80 g/mol
Exact Mass346.11
IUPAC Name1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESCCCC1CCC(c2cc(F)c(C#CC(F)(F)F)c(Cl)c2)CC1
InChIInChI=1S/C18H19ClF4/c1-2-3-12-4-6-13(7-5-12)14-10-16(19)15(17(20)11-14)8-9-18(21,22)23/h10-13H,2-7H2,1H3
InChIKeyNVIUNMGIHNPJFE-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.80
LogP ≤ 56.47
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

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
2-[3-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 59246809
1,3-difluoro-5-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247028
1,3-difluoro-5-[[4-(4-propylcyclohexyl)phenyl]methoxy]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247487
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20654099
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59246862
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
2-[difluoro(iodo)methyl]-1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 20654197
4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247636
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 59246870
4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247381

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The IUPAC name of 1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene (CID 59247553) is 1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The canonical SMILES for 1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene is CCCC1CCC(c2cc(F)c(C#CC(F)(F)F)c(Cl)c2)CC1.
What is the InChIKey of 1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The InChIKey is NVIUNMGIHNPJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF4/c1-2-3-12-4-6-13(7-5-12)14-10-16(19)15(17(20)11-14)8-9-18(21,22)23/h10-13H,2-7H2,1H3.
What are the key properties of 1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene has a molecular weight of 346.80 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene is sourced from PubChem (CID 59247553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).