2-[4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid

C17H22BrF2NO3 — CID 170312739

IUPAC2-[4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid
SMILESCc1c(Br)cccc1OCCCC1CCN(CC(=O)O)CC1(F)F
InChIInChI=1S/C17H22BrF2NO3/c1-12-14(18)5-2-6-15(12)24-9-3-4-13-7-8-21(10-16(22)23)11-17(13,19)20/h2,5-6,13H,3-4,7-11H2,1H3,(H,22,23)
InChIKeyXFBFVMYTTRVWKV-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.96
Rot. Bonds7

About 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid

2-[4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid (PubChem CID 170312739) has the molecular formula C17H22BrF2NO3 and a molecular weight of 406.27 g/mol. Its IUPAC name is 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid
PubChem CID170312739
Molecular FormulaC17H22BrF2NO3
Molecular Weight406.27 g/mol
Exact Mass405.08
IUPAC Name2-[4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid
SMILESCc1c(Br)cccc1OCCCC1CCN(CC(=O)O)CC1(F)F
InChIInChI=1S/C17H22BrF2NO3/c1-12-14(18)5-2-6-15(12)24-9-3-4-13-7-8-21(10-16(22)23)11-17(13,19)20/h2,5-6,13H,3-4,7-11H2,1H3,(H,22,23)
InChIKeyXFBFVMYTTRVWKV-UHFFFAOYSA-N
XLogP3.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid (CID 170312739) is 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid is Cc1c(Br)cccc1OCCCC1CCN(CC(=O)O)CC1(F)F.
What is the InChIKey of 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid?
The InChIKey is XFBFVMYTTRVWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF2NO3/c1-12-14(18)5-2-6-15(12)24-9-3-4-13-7-8-21(10-16(22)23)11-17(13,19)20/h2,5-6,13H,3-4,7-11H2,1H3,(H,22,23).
What are the key properties of 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid?
2-[4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid has a molecular weight of 406.27 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidin-1-yl]acetic acid is sourced from PubChem (CID 170312739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).