3-fluoro-4-[(2R)-2-methyl-5-phenylmorpholin-4-yl]benzoic acid

C18H18FNO3 — CID 135170083

IUPAC3-fluoro-4-[(2R)-2-methyl-5-phenylmorpholin-4-yl]benzoic acid
SMILESC[C@@H]1CN(c2ccc(C(=O)O)cc2F)C(c2ccccc2)CO1
InChIInChI=1S/C18H18FNO3/c1-12-10-20(16-8-7-14(18(21)22)9-15(16)19)17(11-23-12)13-5-3-2-4-6-13/h2-9,12,17H,10-11H2,1H3,(H,21,22)/t12-,17?/m1/s1
InChIKeyXMVPQZSBTGHLSP-MTATWXBHSA-N
MW315.34 g/mol
LogP3.49
Rot. Bonds3

About 3-fluoro-4-[(2R)-2-methyl-5-phenylmorpholin-4-yl]benzoic acid

3-fluoro-4-[(2R)-2-methyl-5-phenylmorpholin-4-yl]benzoic acid (PubChem CID 135170083) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 3-fluoro-4-[(2R)-2-methyl-5-phenylmorpholin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(2R)-2-methyl-5-phenylmorpholin-4-yl]benzoic acid
PubChem CID135170083
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name3-fluoro-4-[(2R)-2-methyl-5-phenylmorpholin-4-yl]benzoic acid
SMILESC[C@@H]1CN(c2ccc(C(=O)O)cc2F)C(c2ccccc2)CO1
InChIInChI=1S/C18H18FNO3/c1-12-10-20(16-8-7-14(18(21)22)9-15(16)19)17(11-23-12)13-5-3-2-4-6-13/h2-9,12,17H,10-11H2,1H3,(H,21,22)/t12-,17?/m1/s1
InChIKeyXMVPQZSBTGHLSP-MTATWXBHSA-N
XLogP3.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2R)-2-methyl-5-phenylmorpholin-4-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(2R)-2-methyl-5-phenylmorpholin-4-yl]benzoic acid (CID 135170083) is 3-fluoro-4-[(2R)-2-methyl-5-phenylmorpholin-4-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(2R)-2-methyl-5-phenylmorpholin-4-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(2R)-2-methyl-5-phenylmorpholin-4-yl]benzoic acid is C[C@@H]1CN(c2ccc(C(=O)O)cc2F)C(c2ccccc2)CO1.
What is the InChIKey of 3-fluoro-4-[(2R)-2-methyl-5-phenylmorpholin-4-yl]benzoic acid?
The InChIKey is XMVPQZSBTGHLSP-MTATWXBHSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12-10-20(16-8-7-14(18(21)22)9-15(16)19)17(11-23-12)13-5-3-2-4-6-13/h2-9,12,17H,10-11H2,1H3,(H,21,22)/t12-,17?/m1/s1.
What are the key properties of 3-fluoro-4-[(2R)-2-methyl-5-phenylmorpholin-4-yl]benzoic acid?
3-fluoro-4-[(2R)-2-methyl-5-phenylmorpholin-4-yl]benzoic acid has a molecular weight of 315.34 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2R)-2-methyl-5-phenylmorpholin-4-yl]benzoic acid is sourced from PubChem (CID 135170083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).