[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid

C14H19F3N2O2 — CID 66611555

IUPAC[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CN)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-13(2,3)19(12(20)21)11(8-18)9-6-4-5-7-10(9)14(15,16)17/h4-7,11H,8,18H2,1-3H3,(H,20,21)
InChIKeyOHLCXWVSKABNRV-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.48
Rot. Bonds3

About [2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid

[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid (PubChem CID 66611555) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is [2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid
PubChem CID66611555
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CN)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-13(2,3)19(12(20)21)11(8-18)9-6-4-5-7-10(9)14(15,16)17/h4-7,11H,8,18H2,1-3H3,(H,20,21)
InChIKeyOHLCXWVSKABNRV-UHFFFAOYSA-N
XLogP3.48
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid?
The IUPAC name of [2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid (CID 66611555) is [2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid.
What is the SMILES notation for [2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid?
The canonical SMILES for [2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C(CN)c1ccccc1C(F)(F)F.
What is the InChIKey of [2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid?
The InChIKey is OHLCXWVSKABNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-13(2,3)19(12(20)21)11(8-18)9-6-4-5-7-10(9)14(15,16)17/h4-7,11H,8,18H2,1-3H3,(H,20,21).
What are the key properties of [2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid?
[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid has a molecular weight of 304.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-tert-butylcarbamic acid is sourced from PubChem (CID 66611555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).