5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene

C61H78F12 — CID 161202701

IUPAC5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene
SMILESCC1CCC(c2cc(F)c(F)c(F)c2)CC1.CCCC1CCC(c2cc(F)c(F)c(F)c2)CC1.CCCCC1CCC(c2cc(F)c(F)c(F)c2)CC1.CCCCCC1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C17H23F3.C16H21F3.C15H19F3.C13H15F3/c1-2-3-4-5-12-6-8-13(9-7-12)14-10-15(18)17(20)16(19)11-14;1-2-3-4-11-5-7-12(8-6-11)13-9-14(17)16(19)15(18)10-13;1-2-3-10-4-6-11(7-5-10)12-8-13(16)15(18)14(17)9-12;1-8-2-4-9(5-3-8)10-6-11(14)13(16)12(15)7-10/h10-13H,2-9H2,1H3;9-12H,2-8H2,1H3;8-11H,2-7H2,1H3;6-9H,2-5H2,1H3
InChIKeyUVEQVTOMHPFGBK-UHFFFAOYSA-N
MW1039.27 g/mol
LogP21.10
Rot. Bonds13

About 5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene

5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene (PubChem CID 161202701) has the molecular formula C61H78F12 and a molecular weight of 1039.27 g/mol. Its IUPAC name is 5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene
PubChem CID161202701
Molecular FormulaC61H78F12
Molecular Weight1039.27 g/mol
Exact Mass1038.59
IUPAC Name5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene
SMILESCC1CCC(c2cc(F)c(F)c(F)c2)CC1.CCCC1CCC(c2cc(F)c(F)c(F)c2)CC1.CCCCC1CCC(c2cc(F)c(F)c(F)c2)CC1.CCCCCC1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C17H23F3.C16H21F3.C15H19F3.C13H15F3/c1-2-3-4-5-12-6-8-13(9-7-12)14-10-15(18)17(20)16(19)11-14;1-2-3-4-11-5-7-12(8-6-11)13-9-14(17)16(19)15(18)10-13;1-2-3-10-4-6-11(7-5-10)12-8-13(16)15(18)14(17)9-12;1-8-2-4-9(5-3-8)10-6-11(14)13(16)12(15)7-10/h10-13H,2-9H2,1H3;9-12H,2-8H2,1H3;8-11H,2-7H2,1H3;6-9H,2-5H2,1H3
InChIKeyUVEQVTOMHPFGBK-UHFFFAOYSA-N
XLogP21.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.27
LogP ≤ 521.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
5-[4-(4-butylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene;5-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene;5-[4-(4-cyclopropylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene;5-[4-[4-(2-cyclopropylethyl)cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene;5-[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[4-[4-(3-fluoropropyl)cyclohexyl]cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 162201293
2-heptyl-6-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867239
1,2,3-trifluoro-5-[4-(3-heptylcyclobutyl)cyclohexyl]benzene
CID 67789259
tris(4-(4-butylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);bis(4-(4-ethylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);tris(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-pentylcyclohexyl)benzene);bis(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-propylcyclohexyl)benzene);methane
CID 157086367
2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837354
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane
CID 145464110
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene?
The IUPAC name of 5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene (CID 161202701) is 5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene?
The canonical SMILES for 5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene is CC1CCC(c2cc(F)c(F)c(F)c2)CC1.CCCC1CCC(c2cc(F)c(F)c(F)c2)CC1.CCCCC1CCC(c2cc(F)c(F)c(F)c2)CC1.CCCCCC1CCC(c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene?
The InChIKey is UVEQVTOMHPFGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3.C16H21F3.C15H19F3.C13H15F3/c1-2-3-4-5-12-6-8-13(9-7-12)14-10-15(18)17(20)16(19)11-14;1-2-3-4-11-5-7-12(8-6-11)13-9-14(17)16(19)15(18)10-13;1-2-3-10-4-6-11(7-5-10)12-8-13(16)15(18)14(17)9-12;1-8-2-4-9(5-3-8)10-6-11(14)13(16)12(15)7-10/h10-13H,2-9H2,1H3;9-12H,2-8H2,1H3;8-11H,2-7H2,1H3;6-9H,2-5H2,1H3.
What are the key properties of 5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene?
5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene has a molecular weight of 1039.27 g/mol, XLogP of 21.10, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 161202701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).