1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid

C17H22F2O2 — CID 65423548

IUPAC1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(Cc2cccc(F)c2F)(C(=O)O)CC1
InChIInChI=1S/C17H22F2O2/c1-2-4-12-7-9-17(10-8-12,16(20)21)11-13-5-3-6-14(18)15(13)19/h3,5-6,12H,2,4,7-11H2,1H3,(H,20,21)
InChIKeyNSOMZBBNJNFTLM-UHFFFAOYSA-N
MW296.36 g/mol
LogP4.57
Rot. Bonds5

About 1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid

1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid (PubChem CID 65423548) has the molecular formula C17H22F2O2 and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
PubChem CID65423548
Molecular FormulaC17H22F2O2
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(Cc2cccc(F)c2F)(C(=O)O)CC1
InChIInChI=1S/C17H22F2O2/c1-2-4-12-7-9-17(10-8-12,16(20)21)11-13-5-3-6-14(18)15(13)19/h3,5-6,12H,2,4,7-11H2,1H3,(H,20,21)
InChIKeyNSOMZBBNJNFTLM-UHFFFAOYSA-N
XLogP4.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid (CID 65423548) is 1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(Cc2cccc(F)c2F)(C(=O)O)CC1.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is NSOMZBBNJNFTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O2/c1-2-4-12-7-9-17(10-8-12,16(20)21)11-13-5-3-6-14(18)15(13)19/h3,5-6,12H,2,4,7-11H2,1H3,(H,20,21).
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 296.36 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65423548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).