2-(oxan-3-ylmethylamino)-5-(trifluoromethyl)benzoic acid

C14H16F3NO3 — CID 62711159

IUPAC2-(oxan-3-ylmethylamino)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1NCC1CCCOC1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)10-3-4-12(11(6-10)13(19)20)18-7-9-2-1-5-21-8-9/h3-4,6,9,18H,1-2,5,7-8H2,(H,19,20)
InChIKeyVVZMNXPQBHGSPS-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.24
Rot. Bonds4

About 2-(oxan-3-ylmethylamino)-5-(trifluoromethyl)benzoic acid

2-(oxan-3-ylmethylamino)-5-(trifluoromethyl)benzoic acid (PubChem CID 62711159) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-(oxan-3-ylmethylamino)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(oxan-3-ylmethylamino)-5-(trifluoromethyl)benzoic acid
PubChem CID62711159
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name2-(oxan-3-ylmethylamino)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1NCC1CCCOC1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)10-3-4-12(11(6-10)13(19)20)18-7-9-2-1-5-21-8-9/h3-4,6,9,18H,1-2,5,7-8H2,(H,19,20)
InChIKeyVVZMNXPQBHGSPS-UHFFFAOYSA-N
XLogP3.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-ylmethylamino)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(oxan-3-ylmethylamino)-5-(trifluoromethyl)benzoic acid (CID 62711159) is 2-(oxan-3-ylmethylamino)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(oxan-3-ylmethylamino)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(oxan-3-ylmethylamino)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1NCC1CCCOC1.
What is the InChIKey of 2-(oxan-3-ylmethylamino)-5-(trifluoromethyl)benzoic acid?
The InChIKey is VVZMNXPQBHGSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c15-14(16,17)10-3-4-12(11(6-10)13(19)20)18-7-9-2-1-5-21-8-9/h3-4,6,9,18H,1-2,5,7-8H2,(H,19,20).
What are the key properties of 2-(oxan-3-ylmethylamino)-5-(trifluoromethyl)benzoic acid?
2-(oxan-3-ylmethylamino)-5-(trifluoromethyl)benzoic acid has a molecular weight of 303.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-ylmethylamino)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62711159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).