1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene

C16H21F3 — CID 18635056

IUPAC1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2cc(F)c(C)c(F)c2F)CC1
InChIInChI=1S/C16H21F3/c1-3-4-11-5-7-12(8-6-11)13-9-14(17)10(2)15(18)16(13)19/h9,11-12H,3-8H2,1-2H3
InChIKeyNMOHUSLYRWHWAB-UHFFFAOYSA-N
MW270.34 g/mol
LogP5.49
Rot. Bonds3

About 1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene

1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene (PubChem CID 18635056) has the molecular formula C16H21F3 and a molecular weight of 270.34 g/mol. Its IUPAC name is 1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene
PubChem CID18635056
Molecular FormulaC16H21F3
Molecular Weight270.34 g/mol
Exact Mass270.16
IUPAC Name1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2cc(F)c(C)c(F)c2F)CC1
InChIInChI=1S/C16H21F3/c1-3-4-11-5-7-12(8-6-11)13-9-14(17)10(2)15(18)16(13)19/h9,11-12H,3-8H2,1-2H3
InChIKeyNMOHUSLYRWHWAB-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.34
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
2,4-difluoro-1-(4-propylcyclohexyl)benzene
CID 20677019
2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
CID 118593448
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
6,7-difluoro-4-(4-propylcyclohexyl)-2,3-dihydroinden-1-one
CID 122523204
2,6-difluoro-3-hydroxy-4-(4-propylcyclohexyl)benzonitrile
CID 58782896
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730623
1,2-difluoro-3-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 71202451
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118601282
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
2,3-difluoro-1-(4-fluorophenyl)-4-(4-propylcyclohexyl)benzene
CID 118593483
2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane
CID 89069191

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene?
The IUPAC name of 1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene (CID 18635056) is 1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene?
The canonical SMILES for 1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene is CCCC1CCC(c2cc(F)c(C)c(F)c2F)CC1.
What is the InChIKey of 1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene?
The InChIKey is NMOHUSLYRWHWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3/c1-3-4-11-5-7-12(8-6-11)13-9-14(17)10(2)15(18)16(13)19/h9,11-12H,3-8H2,1-2H3.
What are the key properties of 1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene?
1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene has a molecular weight of 270.34 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 18635056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).