1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid

C18H21F5O3 — CID 173398800

IUPAC1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)(c2ccc(OC(F)(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H21F5O3/c1-2-3-12-8-10-16(11-9-12,15(24)25)13-4-6-14(7-5-13)26-18(22,23)17(19,20)21/h4-7,12H,2-3,8-11H2,1H3,(H,24,25)
InChIKeyMZTGPDMGLJWNDP-UHFFFAOYSA-N
MW380.35 g/mol
LogP5.53
Rot. Bonds6

About 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid

1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid (PubChem CID 173398800) has the molecular formula C18H21F5O3 and a molecular weight of 380.35 g/mol. Its IUPAC name is 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid
PubChem CID173398800
Molecular FormulaC18H21F5O3
Molecular Weight380.35 g/mol
Exact Mass380.14
IUPAC Name1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)(c2ccc(OC(F)(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H21F5O3/c1-2-3-12-8-10-16(11-9-12,15(24)25)13-4-6-14(7-5-13)26-18(22,23)17(19,20)21/h4-7,12H,2-3,8-11H2,1H3,(H,24,25)
InChIKeyMZTGPDMGLJWNDP-UHFFFAOYSA-N
XLogP5.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.35
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 88636319
1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
CID 67939995
1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57221369
4-butyl-1-(4-propylphenyl)cyclohexane-1-carboxylic acid
CID 56979424
1-[4-[2-cyano-3-(4-ethylphenoxy)-3-oxoprop-1-enyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
CID 172682936
1-(1,1,2,2,2-pentafluoroethoxy)-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 18650565
1-[2-(4-ethylcyclohexyl)ethyl]-4-(1,1,2,2,2-pentafluoroethoxy)benzene;1-(1,1,2,2,2-pentafluoroethoxy)-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 88635475
1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
CID 67787140
1-(4-cyano-3,5-difluorophenyl)-4-propylcyclohexane-1-carboxylic acid
CID 57255479
4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
CID 57164054
[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 18650596
4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 57165971

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid (CID 173398800) is 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(C(=O)O)(c2ccc(OC(F)(F)C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is MZTGPDMGLJWNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F5O3/c1-2-3-12-8-10-16(11-9-12,15(24)25)13-4-6-14(7-5-13)26-18(22,23)17(19,20)21/h4-7,12H,2-3,8-11H2,1H3,(H,24,25).
What are the key properties of 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid?
1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 380.35 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 173398800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).