[3-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]methanol;formic acid

C16H16F3NO3 — CID 174978366

IUPAC[3-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]methanol;formic acid
SMILESNCc1ccc(C(F)(F)F)cc1-c1cccc(CO)c1.O=CO
InChIInChI=1S/C15H14F3NO.CH2O2/c16-15(17,18)13-5-4-12(8-19)14(7-13)11-3-1-2-10(6-11)9-20;2-1-3/h1-7,20H,8-9,19H2;1H,(H,2,3)
InChIKeyTYGQXGICAVRERV-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.02
Rot. Bonds3

About [3-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]methanol;formic acid

[3-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]methanol;formic acid (PubChem CID 174978366) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is [3-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]methanol;formic acid.

Molecular Properties

Compound Name[3-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]methanol;formic acid
PubChem CID174978366
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name[3-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]methanol;formic acid
SMILESNCc1ccc(C(F)(F)F)cc1-c1cccc(CO)c1.O=CO
InChIInChI=1S/C15H14F3NO.CH2O2/c16-15(17,18)13-5-4-12(8-19)14(7-13)11-3-1-2-10(6-11)9-20;2-1-3/h1-7,20H,8-9,19H2;1H,(H,2,3)
InChIKeyTYGQXGICAVRERV-UHFFFAOYSA-N
XLogP3.02
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]methanol;formic acid?
The IUPAC name of [3-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]methanol;formic acid (CID 174978366) is [3-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]methanol;formic acid.
What is the SMILES notation for [3-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]methanol;formic acid?
The canonical SMILES for [3-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]methanol;formic acid is NCc1ccc(C(F)(F)F)cc1-c1cccc(CO)c1.O=CO.
What is the InChIKey of [3-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]methanol;formic acid?
The InChIKey is TYGQXGICAVRERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO.CH2O2/c16-15(17,18)13-5-4-12(8-19)14(7-13)11-3-1-2-10(6-11)9-20;2-1-3/h1-7,20H,8-9,19H2;1H,(H,2,3).
What are the key properties of [3-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]methanol;formic acid?
[3-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]methanol;formic acid has a molecular weight of 327.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]phenyl]methanol;formic acid is sourced from PubChem (CID 174978366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).