1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid

C19H26F2O3 — CID 172723761

IUPAC1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCOc1ccc(C2(C(=O)O)CCCCC2)c(F)c1F
InChIInChI=1S/C19H26F2O3/c1-2-3-4-8-13-24-15-10-9-14(16(20)17(15)21)19(18(22)23)11-6-5-7-12-19/h9-10H,2-8,11-13H2,1H3,(H,22,23)
InChIKeyGWDQDXBXHNGTGI-UHFFFAOYSA-N
MW340.41 g/mol
LogP5.21
Rot. Bonds8

About 1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid

1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 172723761) has the molecular formula C19H26F2O3 and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID172723761
Molecular FormulaC19H26F2O3
Molecular Weight340.41 g/mol
Exact Mass340.19
IUPAC Name1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCOc1ccc(C2(C(=O)O)CCCCC2)c(F)c1F
InChIInChI=1S/C19H26F2O3/c1-2-3-4-8-13-24-15-10-9-14(16(20)17(15)21)19(18(22)23)11-6-5-7-12-19/h9-10H,2-8,11-13H2,1H3,(H,22,23)
InChIKeyGWDQDXBXHNGTGI-UHFFFAOYSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.41
LogP ≤ 55.21
H-Bond Donors ≤ 51
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-1,4-dihexoxybenzene
CID 125465685
1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid
CID 67843593
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117428788
(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate
CID 54408431
2,3-difluoro-1-hexoxy-4-iodobenzene
CID 57049487
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
(2,3-difluoro-4-pentoxyphenyl)-(4-methylcyclohexyl)methanone
CID 169027201
1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
CID 21267305
1,8-difluoro-2-nonoxy-7-octoxyphenanthrene
CID 21267352
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
bis(1-butoxy-2,3-difluoro-4-methylbenzene);bis(2,3-difluoro-1-hexoxy-4-methylbenzene);bis(2,3-difluoro-1-methyl-4-pentoxybenzene);bis(2,3-difluoro-1-methyl-4-propoxybenzene)
CID 162113743

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid (CID 172723761) is 1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid is CCCCCCOc1ccc(C2(C(=O)O)CCCCC2)c(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is GWDQDXBXHNGTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O3/c1-2-3-4-8-13-24-15-10-9-14(16(20)17(15)21)19(18(22)23)11-6-5-7-12-19/h9-10H,2-8,11-13H2,1H3,(H,22,23).
What are the key properties of 1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid?
1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 340.41 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-hexoxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172723761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).