4-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C16H22FNO3 — CID 106498515

IUPAC4-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCN(Cc1ccccc1F)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C16H22FNO3/c1-18(10-13-4-2-3-5-14(13)17)11-16(21)8-6-12(7-9-16)15(19)20/h2-5,12,21H,6-11H2,1H3,(H,19,20)
InChIKeySZJJBENUKLLLAE-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.26
Rot. Bonds5

About 4-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106498515) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 4-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106498515
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name4-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCN(Cc1ccccc1F)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C16H22FNO3/c1-18(10-13-4-2-3-5-14(13)17)11-16(21)8-6-12(7-9-16)15(19)20/h2-5,12,21H,6-11H2,1H3,(H,19,20)
InChIKeySZJJBENUKLLLAE-UHFFFAOYSA-N
XLogP2.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106498515) is 4-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is CN(Cc1ccccc1F)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is SZJJBENUKLLLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-18(10-13-4-2-3-5-14(13)17)11-16(21)8-6-12(7-9-16)15(19)20/h2-5,12,21H,6-11H2,1H3,(H,19,20).
What are the key properties of 4-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 295.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).