(2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone

C19H26F2O2 — CID 169027201

IUPAC(2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone
SMILESCCCCCOc1ccc(C(=O)C2CCC(C)CC2)c(F)c1F
InChIInChI=1S/C19H26F2O2/c1-3-4-5-12-23-16-11-10-15(17(20)18(16)21)19(22)14-8-6-13(2)7-9-14/h10-11,13-14H,3-9,12H2,1-2H3
InChIKeyXZBLGROFEIQGTM-UHFFFAOYSA-N
MW324.41 g/mol
LogP5.54
Rot. Bonds7

About (2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone

(2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone (PubChem CID 169027201) has the molecular formula C19H26F2O2 and a molecular weight of 324.41 g/mol. Its IUPAC name is (2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone.

Molecular Properties

Compound Name(2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone
PubChem CID169027201
Molecular FormulaC19H26F2O2
Molecular Weight324.41 g/mol
Exact Mass324.19
IUPAC Name(2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone
SMILESCCCCCOc1ccc(C(=O)C2CCC(C)CC2)c(F)c1F
InChIInChI=1S/C19H26F2O2/c1-3-4-5-12-23-16-11-10-15(17(20)18(16)21)19(22)14-8-6-13(2)7-9-14/h10-11,13-14H,3-9,12H2,1-2H3
InChIKeyXZBLGROFEIQGTM-UHFFFAOYSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.41
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
cyclopropyl-(2,3-dimethyl-4-propoxyphenyl)methanone
CID 82266397
[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-(4-methylcyclohexyl)methanone
CID 134358800
(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate
CID 54408431
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-(4-propylcyclohexyl)methanone
CID 118287310
1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid
CID 67843593
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone
CID 118287325
[2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 58299365
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate
CID 89431052

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone?
The IUPAC name of (2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone (CID 169027201) is (2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone.
What is the SMILES notation for (2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone?
The canonical SMILES for (2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone is CCCCCOc1ccc(C(=O)C2CCC(C)CC2)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone?
The InChIKey is XZBLGROFEIQGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O2/c1-3-4-5-12-23-16-11-10-15(17(20)18(16)21)19(22)14-8-6-13(2)7-9-14/h10-11,13-14H,3-9,12H2,1-2H3.
What are the key properties of (2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone?
(2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone has a molecular weight of 324.41 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone is sourced from PubChem (CID 169027201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).