[3-amino-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid

C11H13F3N2O2 — CID 66611539

IUPAC[3-amino-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESNCC(CNC(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)9-4-2-1-3-8(9)7(5-15)6-16-10(17)18/h1-4,7,16H,5-6,15H2,(H,17,18)
InChIKeyROXYDKJCCSQZGO-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.02
Rot. Bonds4

About [3-amino-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid

[3-amino-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid (PubChem CID 66611539) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is [3-amino-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid.

Molecular Properties

Compound Name[3-amino-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
PubChem CID66611539
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name[3-amino-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESNCC(CNC(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)9-4-2-1-3-8(9)7(5-15)6-16-10(17)18/h1-4,7,16H,5-6,15H2,(H,17,18)
InChIKeyROXYDKJCCSQZGO-UHFFFAOYSA-N
XLogP2.02
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The IUPAC name of [3-amino-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid (CID 66611539) is [3-amino-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid.
What is the SMILES notation for [3-amino-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The canonical SMILES for [3-amino-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid is NCC(CNC(=O)O)c1ccccc1C(F)(F)F.
What is the InChIKey of [3-amino-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
The InChIKey is ROXYDKJCCSQZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c12-11(13,14)9-4-2-1-3-8(9)7(5-15)6-16-10(17)18/h1-4,7,16H,5-6,15H2,(H,17,18).
What are the key properties of [3-amino-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid?
[3-amino-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid has a molecular weight of 262.23 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[2-(trifluoromethyl)phenyl]propyl]carbamic acid is sourced from PubChem (CID 66611539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).