2-[(cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid

C11H16F3NO2 — CID 103245483

IUPAC2-[(cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNCC1CC=CCC1)C(F)(F)F
InChIInChI=1S/C11H16F3NO2/c12-11(13,14)9(10(16)17)7-15-6-8-4-2-1-3-5-8/h1-2,8-9,15H,3-7H2,(H,16,17)
InChIKeyZXYONEAUBCMURP-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.20
Rot. Bonds5

About 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid

2-[(cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103245483) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103245483
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name2-[(cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNCC1CC=CCC1)C(F)(F)F
InChIInChI=1S/C11H16F3NO2/c12-11(13,14)9(10(16)17)7-15-6-8-4-2-1-3-5-8/h1-2,8-9,15H,3-7H2,(H,16,17)
InChIKeyZXYONEAUBCMURP-UHFFFAOYSA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid (CID 103245483) is 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid is O=C(O)C(CNCC1CC=CCC1)C(F)(F)F.
What is the InChIKey of 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is ZXYONEAUBCMURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2/c12-11(13,14)9(10(16)17)7-15-6-8-4-2-1-3-5-8/h1-2,8-9,15H,3-7H2,(H,16,17).
What are the key properties of 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 251.25 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclohex-3-en-1-ylmethylamino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103245483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).