[1-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]carbamic acid

C13H17F3N2O2 — CID 174625985

IUPAC[1-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(Cc1cc(CN)ccc1C(F)(F)F)NC(=O)O
InChIInChI=1S/C13H17F3N2O2/c1-12(2,18-11(19)20)6-9-5-8(7-17)3-4-10(9)13(14,15)16/h3-5,18H,6-7,17H2,1-2H3,(H,19,20)
InChIKeyDGMOVQVTOPNWPF-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.75
Rot. Bonds4

About [1-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]carbamic acid

[1-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]carbamic acid (PubChem CID 174625985) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is [1-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]carbamic acid
PubChem CID174625985
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name[1-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]carbamic acid
SMILESCC(C)(Cc1cc(CN)ccc1C(F)(F)F)NC(=O)O
InChIInChI=1S/C13H17F3N2O2/c1-12(2,18-11(19)20)6-9-5-8(7-17)3-4-10(9)13(14,15)16/h3-5,18H,6-7,17H2,1-2H3,(H,19,20)
InChIKeyDGMOVQVTOPNWPF-UHFFFAOYSA-N
XLogP2.75
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]carbamic acid?
The IUPAC name of [1-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]carbamic acid (CID 174625985) is [1-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]carbamic acid is CC(C)(Cc1cc(CN)ccc1C(F)(F)F)NC(=O)O.
What is the InChIKey of [1-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]carbamic acid?
The InChIKey is DGMOVQVTOPNWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-12(2,18-11(19)20)6-9-5-8(7-17)3-4-10(9)13(14,15)16/h3-5,18H,6-7,17H2,1-2H3,(H,19,20).
What are the key properties of [1-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]carbamic acid?
[1-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]carbamic acid has a molecular weight of 290.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(aminomethyl)-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 174625985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).