3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]-2,2-difluoropropanoic acid

C24H31F2NO3 — CID 51002341

IUPAC3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]-2,2-difluoropropanoic acid
SMILESCN(CC(F)(F)C(=O)O)c1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C24H31F2NO3/c1-23(2,3)18-7-11-20(12-8-18)30-21-10-6-16-13-19(9-5-17(16)14-21)27(4)15-24(25,26)22(28)29/h5-6,9-10,13-14,18,20H,7-8,11-12,15H2,1-4H3,(H,28,29)
InChIKeyNXDDQZBLLFKTPI-UHFFFAOYSA-N
MW419.51 g/mol
LogP5.98
Rot. Bonds6

About 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]-2,2-difluoropropanoic acid

3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]-2,2-difluoropropanoic acid (PubChem CID 51002341) has the molecular formula C24H31F2NO3 and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]-2,2-difluoropropanoic acid
PubChem CID51002341
Molecular FormulaC24H31F2NO3
Molecular Weight419.51 g/mol
Exact Mass419.23
IUPAC Name3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]-2,2-difluoropropanoic acid
SMILESCN(CC(F)(F)C(=O)O)c1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C24H31F2NO3/c1-23(2,3)18-7-11-20(12-8-18)30-21-10-6-16-13-19(9-5-17(16)14-21)27(4)15-24(25,26)22(28)29/h5-6,9-10,13-14,18,20H,7-8,11-12,15H2,1-4H3,(H,28,29)
InChIKeyNXDDQZBLLFKTPI-UHFFFAOYSA-N
XLogP5.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]-2,2-difluoropropanoic acid (CID 51002341) is 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]-2,2-difluoropropanoic acid is CN(CC(F)(F)C(=O)O)c1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1.
What is the InChIKey of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]-2,2-difluoropropanoic acid?
The InChIKey is NXDDQZBLLFKTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2NO3/c1-23(2,3)18-7-11-20(12-8-18)30-21-10-6-16-13-19(9-5-17(16)14-21)27(4)15-24(25,26)22(28)29/h5-6,9-10,13-14,18,20H,7-8,11-12,15H2,1-4H3,(H,28,29).
What are the key properties of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]-2,2-difluoropropanoic acid?
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]-2,2-difluoropropanoic acid has a molecular weight of 419.51 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 51002341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).