N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine

C10H17F3N4 — CID 103399091

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCC(C)(C)n1cc(CNCCC(F)(F)F)nn1
InChIInChI=1S/C10H17F3N4/c1-9(2,3)17-7-8(15-16-17)6-14-5-4-10(11,12)13/h7,14H,4-6H2,1-3H3
InChIKeyCPPPDATVYMPTKX-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.08
Rot. Bonds4

About N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine

N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 103399091) has the molecular formula C10H17F3N4 and a molecular weight of 250.27 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID103399091
Molecular FormulaC10H17F3N4
Molecular Weight250.27 g/mol
Exact Mass250.14
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCC(C)(C)n1cc(CNCCC(F)(F)F)nn1
InChIInChI=1S/C10H17F3N4/c1-9(2,3)17-7-8(15-16-17)6-14-5-4-10(11,12)13/h7,14H,4-6H2,1-3H3
InChIKeyCPPPDATVYMPTKX-UHFFFAOYSA-N
XLogP2.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile
CID 103398646
N-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine
CID 103399419
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpropan-2-amine
CID 103398443
N-[(1-tert-butyltriazol-4-yl)methyl]hydroxylamine
CID 103399314
N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine
CID 103398586
1-[(1-tert-butyltriazol-4-yl)methylamino]-2-methylpentan-2-ol
CID 103527240
1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-ol
CID 103399417
N-[(1-tert-butyltriazol-4-yl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 103527111
N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine
CID 103399083
N-[(1-tert-butyltriazol-4-yl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 103399101
N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 103399092
N-tert-butyl-2-[(1-tert-butyltriazol-4-yl)methylamino]acetamide
CID 103399299

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine (CID 103399091) is N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine is CC(C)(C)n1cc(CNCCC(F)(F)F)nn1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is CPPPDATVYMPTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4/c1-9(2,3)17-7-8(15-16-17)6-14-5-4-10(11,12)13/h7,14H,4-6H2,1-3H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine?
N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 250.27 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 103399091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).