2-[(1-butyltetrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H16F3N5O2 — CID 79789187

IUPAC2-[(1-butyltetrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCCCn1nnnc1CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3N5O2/c1-3-4-5-18-7(15-16-17-18)6-14-9(2,8(19)20)10(11,12)13/h14H,3-6H2,1-2H3,(H,19,20)
InChIKeyNTLGLVJYPWKRGV-UHFFFAOYSA-N
MW295.27 g/mol
LogP0.97
Rot. Bonds7

About 2-[(1-butyltetrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(1-butyltetrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79789187) has the molecular formula C10H16F3N5O2 and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-[(1-butyltetrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1-butyltetrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79789187
Molecular FormulaC10H16F3N5O2
Molecular Weight295.27 g/mol
Exact Mass295.13
IUPAC Name2-[(1-butyltetrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCCCn1nnnc1CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3N5O2/c1-3-4-5-18-7(15-16-17-18)6-14-9(2,8(19)20)10(11,12)13/h14H,3-6H2,1-2H3,(H,19,20)
InChIKeyNTLGLVJYPWKRGV-UHFFFAOYSA-N
XLogP0.97
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-butyltetrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(1-butyltetrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79789187) is 2-[(1-butyltetrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1-butyltetrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(1-butyltetrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CCCCn1nnnc1CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(1-butyltetrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is NTLGLVJYPWKRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5O2/c1-3-4-5-18-7(15-16-17-18)6-14-9(2,8(19)20)10(11,12)13/h14H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 2-[(1-butyltetrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(1-butyltetrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 295.27 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butyltetrazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79789187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).