(2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate

C17H22F2O3 — CID 23391160

IUPAC(2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate
SMILESCCCCOC1CCC(C(=O)Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C17H22F2O3/c1-2-3-10-21-14-7-4-12(5-8-14)17(20)22-16-9-6-13(18)11-15(16)19/h6,9,11-12,14H,2-5,7-8,10H2,1H3
InChIKeyBYECPZLMZJIPAH-UHFFFAOYSA-N
MW312.36 g/mol
LogP4.25
Rot. Bonds6

About (2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate

(2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate (PubChem CID 23391160) has the molecular formula C17H22F2O3 and a molecular weight of 312.36 g/mol. Its IUPAC name is (2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate
PubChem CID23391160
Molecular FormulaC17H22F2O3
Molecular Weight312.36 g/mol
Exact Mass312.15
IUPAC Name(2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate
SMILESCCCCOC1CCC(C(=O)Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C17H22F2O3/c1-2-3-10-21-14-7-4-12(5-8-14)17(20)22-16-9-6-13(18)11-15(16)19/h6,9,11-12,14H,2-5,7-8,10H2,1H3
InChIKeyBYECPZLMZJIPAH-UHFFFAOYSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Anisyl phenylacetate
CID 7599
Cyclohexanecarboxylic acid, 4-pentyl-, 4-ethoxyphenyl ester
CID 105551
Ethyl 4-(phenylmethoxy)benzoate
CID 191414
4-Ethoxyphenyl trans-4-propylcyclohexanecarboxylate
CID 106716
Cyclohexanecarboxylic acid, 4-butyl-, 4-ethoxyphenyl ester, trans-
CID 105459
Benzoic acid, 4-(hexyloxy)-, 4-[(2S)-2-methylbutyl]phenyl ester
CID 21118871
Methylbutylphenyl octyloxybenzoate, (2S)-
CID 21118872
Methyl 3-[4-(benzyloxy)phenyl]propanoate
CID 525519
Benzoic acid, 4-(hexyloxy)-, 4-(2-methylbutyl)phenyl ester
CID 112154
Benzoic acid, 4-(octyloxy)-, 4-(2-methylbutyl)phenyl ester
CID 112155
Benzoic acid, 4-(decyloxy)-, 4-(2-methylbutyl)phenyl ester
CID 112156
Benzoic acid, 4-(dodecyloxy)-, 4-(2-methylbutyl)phenyl ester
CID 113577

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate?
The IUPAC name of (2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate (CID 23391160) is (2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate.
What is the SMILES notation for (2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate?
The canonical SMILES for (2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate is CCCCOC1CCC(C(=O)Oc2ccc(F)cc2F)CC1.
What is the InChIKey of (2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate?
The InChIKey is BYECPZLMZJIPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O3/c1-2-3-10-21-14-7-4-12(5-8-14)17(20)22-16-9-6-13(18)11-15(16)19/h6,9,11-12,14H,2-5,7-8,10H2,1H3.
What are the key properties of (2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate?
(2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) 4-butoxycyclohexane-1-carboxylate is sourced from PubChem (CID 23391160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).