4,4,4-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine

C7H12F3N5 — CID 107042609

IUPAC4,4,4-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine
SMILESCn1nnc(CNCCCC(F)(F)F)n1
InChIInChI=1S/C7H12F3N5/c1-15-13-6(12-14-15)5-11-4-2-3-7(8,9)10/h11H,2-5H2,1H3
InChIKeyNPENKPGYYPILKS-UHFFFAOYSA-N
MW223.20 g/mol
LogP0.64
Rot. Bonds5

About 4,4,4-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine

4,4,4-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine (PubChem CID 107042609) has the molecular formula C7H12F3N5 and a molecular weight of 223.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine
PubChem CID107042609
Molecular FormulaC7H12F3N5
Molecular Weight223.20 g/mol
Exact Mass223.10
IUPAC Name4,4,4-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine
SMILESCn1nnc(CNCCCC(F)(F)F)n1
InChIInChI=1S/C7H12F3N5/c1-15-13-6(12-14-15)5-11-4-2-3-7(8,9)10/h11H,2-5H2,1H3
InChIKeyNPENKPGYYPILKS-UHFFFAOYSA-N
XLogP0.64
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]methanamine
CID 174481604
N-[(2-methyltetrazol-5-yl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106212209
2,2,3,3-tetrafluoro-N-[(2-methyltetrazol-5-yl)methyl]propan-1-amine
CID 106291385
2,2,2-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]ethanamine
CID 107042096
3,3,3-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]propan-1-amine
CID 107042396
2,2-difluoro-N-[(2-methyltetrazol-5-yl)methyl]ethanamine
CID 107042607
5,5,5-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]pentan-1-amine
CID 107042610
4,4,4-trifluoro-N-methyl-1-(2-methyltetrazol-5-yl)butan-2-amine
CID 107048752
N-ethyl-4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-amine
CID 107048754
2-methyl-3-(2-methyltetrazol-5-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 107053612
1,1,1-trifluoro-3-(2-methyltetrazol-5-yl)-N-propylpropan-2-amine
CID 107064717
1,1-difluoro-N-methyl-3-(2-methyltetrazol-5-yl)propan-2-amine
CID 107064822

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine (CID 107042609) is 4,4,4-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine is Cn1nnc(CNCCCC(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine?
The InChIKey is NPENKPGYYPILKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N5/c1-15-13-6(12-14-15)5-11-4-2-3-7(8,9)10/h11H,2-5H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine?
4,4,4-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine has a molecular weight of 223.20 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine is sourced from PubChem (CID 107042609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).