2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine

C13H20F2N4 — CID 164637105

IUPAC2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine
SMILESCc1nc([C@H](C)NC2CCC3(CC2)CC3(F)F)n[nH]1
InChIInChI=1S/C13H20F2N4/c1-8(11-17-9(2)18-19-11)16-10-3-5-12(6-4-10)7-13(12,14)15/h8,10,16H,3-7H2,1-2H3,(H,17,18,19)/t8-,10?,12?/m0/s1
InChIKeyBKIWKAQTIDQNGD-JNHNWMDNSA-N
MW270.33 g/mol
LogP2.73
Rot. Bonds3

About 2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine

2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine (PubChem CID 164637105) has the molecular formula C13H20F2N4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine.

Molecular Properties

Compound Name2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine
PubChem CID164637105
Molecular FormulaC13H20F2N4
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Name2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine
SMILESCc1nc([C@H](C)NC2CCC3(CC2)CC3(F)F)n[nH]1
InChIInChI=1S/C13H20F2N4/c1-8(11-17-9(2)18-19-11)16-10-3-5-12(6-4-10)7-13(12,14)15/h8,10,16H,3-7H2,1-2H3,(H,17,18,19)/t8-,10?,12?/m0/s1
InChIKeyBKIWKAQTIDQNGD-JNHNWMDNSA-N
XLogP2.73
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}-1H-1,2,4-triazol-5-amine
CID 122567628
(1S,6R)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]bicyclo[4.1.0]heptan-2-amine
CID 132362248
(1R,6S)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]bicyclo[4.1.0]heptan-2-amine
CID 132393240
7-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonane
CID 168204978
[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methanamine
CID 176363023
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 64753676
N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 64754266
N-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 79266453
N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 86801061
cis-(1S,2R)-N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 97819717
trans-(1R,2R)-N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 97819719
trans-(1S,2S)-N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 97819721

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine?
The IUPAC name of 2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine (CID 164637105) is 2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine.
What is the SMILES notation for 2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine?
The canonical SMILES for 2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine is Cc1nc([C@H](C)NC2CCC3(CC2)CC3(F)F)n[nH]1.
What is the InChIKey of 2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine?
The InChIKey is BKIWKAQTIDQNGD-JNHNWMDNSA-N. The full InChI is InChI=1S/C13H20F2N4/c1-8(11-17-9(2)18-19-11)16-10-3-5-12(6-4-10)7-13(12,14)15/h8,10,16H,3-7H2,1-2H3,(H,17,18,19)/t8-,10?,12?/m0/s1.
What are the key properties of 2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine?
2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine has a molecular weight of 270.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine is sourced from PubChem (CID 164637105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).