2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid

C18H19F2NO2 — CID 21019838

IUPAC2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid
SMILESCN(CCC(c1cccc(F)c1)c1cccc(F)c1)CC(=O)O
InChIInChI=1S/C18H19F2NO2/c1-21(12-18(22)23)9-8-17(13-4-2-6-15(19)10-13)14-5-3-7-16(20)11-14/h2-7,10-11,17H,8-9,12H2,1H3,(H,22,23)
InChIKeyFQCSATBKVOCEIJ-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.50
Rot. Bonds7

About 2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid

2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid (PubChem CID 21019838) has the molecular formula C18H19F2NO2 and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid
PubChem CID21019838
Molecular FormulaC18H19F2NO2
Molecular Weight319.35 g/mol
Exact Mass319.14
IUPAC Name2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid
SMILESCN(CCC(c1cccc(F)c1)c1cccc(F)c1)CC(=O)O
InChIInChI=1S/C18H19F2NO2/c1-21(12-18(22)23)9-8-17(13-4-2-6-15(19)10-13)14-5-3-7-16(20)11-14/h2-7,10-11,17H,8-9,12H2,1H3,(H,22,23)
InChIKeyFQCSATBKVOCEIJ-UHFFFAOYSA-N
XLogP3.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid?
The IUPAC name of 2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid (CID 21019838) is 2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid.
What is the SMILES notation for 2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid?
The canonical SMILES for 2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid is CN(CCC(c1cccc(F)c1)c1cccc(F)c1)CC(=O)O.
What is the InChIKey of 2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid?
The InChIKey is FQCSATBKVOCEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO2/c1-21(12-18(22)23)9-8-17(13-4-2-6-15(19)10-13)14-5-3-7-16(20)11-14/h2-7,10-11,17H,8-9,12H2,1H3,(H,22,23).
What are the key properties of 2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid?
2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid has a molecular weight of 319.35 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid is sourced from PubChem (CID 21019838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).