N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine

C10H17F3N4 — CID 156801814

IUPACN-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
SMILESCCC(C)NCC(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C10H17F3N4/c1-3-8(2)15-4-9(10(11,12)13)5-17-7-14-6-16-17/h6-9,15H,3-5H2,1-2H3
InChIKeyGNKDFDUMCCTDAN-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.84
Rot. Bonds6

About N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine

N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine (PubChem CID 156801814) has the molecular formula C10H17F3N4 and a molecular weight of 250.27 g/mol. Its IUPAC name is N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
PubChem CID156801814
Molecular FormulaC10H17F3N4
Molecular Weight250.27 g/mol
Exact Mass250.14
IUPAC NameN-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
SMILESCCC(C)NCC(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C10H17F3N4/c1-3-8(2)15-4-9(10(11,12)13)5-17-7-14-6-16-17/h6-9,15H,3-5H2,1-2H3
InChIKeyGNKDFDUMCCTDAN-UHFFFAOYSA-N
XLogP1.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-N-methyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
CID 156563568
3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
CID 156563625
Ethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
CID 156801772
N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine;molecular hydrogen
CID 156801813
4,4,4-Trifluoro-3-(1,2,4-triazol-1-yl)butan-1-amine
CID 43753195
4,4,4-Trifluoro-3-(1,2,4-triazol-1-yl)butan-2-amine
CID 61648364
2-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62562425
4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-propylbutan-2-amine
CID 65603459
4,4,4-trifluoro-N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 65606264
N-ethyl-4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 65606469
2-Fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 84650762
2,2-Difluoro-3-(1H-1,2,4-triazol-1-yl)propan-1-amine
CID 84651324

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine?
The IUPAC name of N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine (CID 156801814) is N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine.
What is the SMILES notation for N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine?
The canonical SMILES for N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine is CCC(C)NCC(Cn1cncn1)C(F)(F)F.
What is the InChIKey of N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine?
The InChIKey is GNKDFDUMCCTDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4/c1-3-8(2)15-4-9(10(11,12)13)5-17-7-14-6-16-17/h6-9,15H,3-5H2,1-2H3.
What are the key properties of N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine?
N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine has a molecular weight of 250.27 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine is sourced from PubChem (CID 156801814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).