[1-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid

C13H16F3N3O2 — CID 67147853

IUPAC[1-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCN(c2ccc(N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H16F3N3O2/c1-18(12(20)21)9-4-5-19(7-9)8-2-3-11(17)10(6-8)13(14,15)16/h2-3,6,9H,4-5,7,17H2,1H3,(H,20,21)
InChIKeyKAOYVGMMESHZJY-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.48
Rot. Bonds2

About [1-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid

[1-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 67147853) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is [1-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID67147853
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name[1-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCN(c2ccc(N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H16F3N3O2/c1-18(12(20)21)9-4-5-19(7-9)8-2-3-11(17)10(6-8)13(14,15)16/h2-3,6,9H,4-5,7,17H2,1H3,(H,20,21)
InChIKeyKAOYVGMMESHZJY-UHFFFAOYSA-N
XLogP2.48
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [1-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid (CID 67147853) is [1-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [1-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)C1CCN(c2ccc(N)c(C(F)(F)F)c2)C1.
What is the InChIKey of [1-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is KAOYVGMMESHZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-18(12(20)21)9-4-5-19(7-9)8-2-3-11(17)10(6-8)13(14,15)16/h2-3,6,9H,4-5,7,17H2,1H3,(H,20,21).
What are the key properties of [1-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid?
[1-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 303.28 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 67147853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).