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

C14H19F3N2O2 — CID 66611534

IUPAC[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-butylcarbamic acid
SMILESCCCCN(C(=O)O)C(CN)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-2-3-8-19(13(20)21)12(9-18)10-6-4-5-7-11(10)14(15,16)17/h4-7,12H,2-3,8-9,18H2,1H3,(H,20,21)
InChIKeyNPBHGHXCDMZJMD-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.49
Rot. Bonds6

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

[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-butylcarbamic acid (PubChem CID 66611534) 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]-butylcarbamic acid.

Molecular Properties

Compound Name[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-butylcarbamic acid
PubChem CID66611534
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-butylcarbamic acid
SMILESCCCCN(C(=O)O)C(CN)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-2-3-8-19(13(20)21)12(9-18)10-6-4-5-7-11(10)14(15,16)17/h4-7,12H,2-3,8-9,18H2,1H3,(H,20,21)
InChIKeyNPBHGHXCDMZJMD-UHFFFAOYSA-N
XLogP3.49
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.49
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]-butylcarbamic acid?
The IUPAC name of [2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-butylcarbamic acid (CID 66611534) is [2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-butylcarbamic acid.
What is the SMILES notation for [2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-butylcarbamic acid?
The canonical SMILES for [2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-butylcarbamic acid is CCCCN(C(=O)O)C(CN)c1ccccc1C(F)(F)F.
What is the InChIKey of [2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-butylcarbamic acid?
The InChIKey is NPBHGHXCDMZJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-2-3-8-19(13(20)21)12(9-18)10-6-4-5-7-11(10)14(15,16)17/h4-7,12H,2-3,8-9,18H2,1H3,(H,20,21).
What are the key properties of [2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-butylcarbamic acid?
[2-amino-1-[2-(trifluoromethyl)phenyl]ethyl]-butylcarbamic acid has a molecular weight of 304.31 g/mol, XLogP of 3.49, 6 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]-butylcarbamic acid is sourced from PubChem (CID 66611534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).