N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]pentan-2-amine

C11H19F3N4 — CID 156801843

IUPACN-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]pentan-2-amine
SMILESCCCC(C)NCC(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C11H19F3N4/c1-3-4-9(2)16-5-10(11(12,13)14)6-18-8-15-7-17-18/h7-10,16H,3-6H2,1-2H3
InChIKeyFYUYWHAIDWDLKG-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.23
Rot. Bonds7

About N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]pentan-2-amine

N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]pentan-2-amine (PubChem CID 156801843) has the molecular formula C11H19F3N4 and a molecular weight of 264.29 g/mol. Its IUPAC name is N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]pentan-2-amine.

Molecular Properties

Compound NameN-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]pentan-2-amine
PubChem CID156801843
Molecular FormulaC11H19F3N4
Molecular Weight264.29 g/mol
Exact Mass264.16
IUPAC NameN-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]pentan-2-amine
SMILESCCCC(C)NCC(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C11H19F3N4/c1-3-4-9(2)16-5-10(11(12,13)14)6-18-8-15-7-17-18/h7-10,16H,3-6H2,1-2H3
InChIKeyFYUYWHAIDWDLKG-UHFFFAOYSA-N
XLogP2.23
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.23
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
1,1,1-Trifluoro-2-(1,2,4-triazol-1-yl)pentan-3-amine
CID 61648418
2-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62562425
N-ethyl-4,4,4-trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65603457
4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-N-propylbutan-2-amine
CID 65603458
4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-propylbutan-2-amine
CID 65603459
1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-N-propylbutan-2-amine
CID 65603656
4,4,4-trifluoro-N-propyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65603657

Frequently Asked Questions

What is the IUPAC name of N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]pentan-2-amine?
The IUPAC name of N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]pentan-2-amine (CID 156801843) is N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]pentan-2-amine.
What is the SMILES notation for N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]pentan-2-amine?
The canonical SMILES for N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]pentan-2-amine is CCCC(C)NCC(Cn1cncn1)C(F)(F)F.
What is the InChIKey of N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]pentan-2-amine?
The InChIKey is FYUYWHAIDWDLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4/c1-3-4-9(2)16-5-10(11(12,13)14)6-18-8-15-7-17-18/h7-10,16H,3-6H2,1-2H3.
What are the key properties of N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]pentan-2-amine?
N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]pentan-2-amine has a molecular weight of 264.29 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propyl]pentan-2-amine is sourced from PubChem (CID 156801843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).