N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine

C16H18F4N4O — CID 167882779

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine
SMILESCc1nc([C@H]2OCC[C@H]2CNCc2ccc(F)cc2C(F)(F)F)n[nH]1
InChIInChI=1S/C16H18F4N4O/c1-9-22-15(24-23-9)14-11(4-5-25-14)8-21-7-10-2-3-12(17)6-13(10)16(18,19)20/h2-3,6,11,14,21H,4-5,7-8H2,1H3,(H,22,23,24)/t11-,14-/m0/s1
InChIKeyXIFUYFGBWHQSTF-FZMZJTMJSA-N
MW358.34 g/mol
LogP3.14
Rot. Bonds5

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine (PubChem CID 167882779) has the molecular formula C16H18F4N4O and a molecular weight of 358.34 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine
PubChem CID167882779
Molecular FormulaC16H18F4N4O
Molecular Weight358.34 g/mol
Exact Mass358.14
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine
SMILESCc1nc([C@H]2OCC[C@H]2CNCc2ccc(F)cc2C(F)(F)F)n[nH]1
InChIInChI=1S/C16H18F4N4O/c1-9-22-15(24-23-9)14-11(4-5-25-14)8-21-7-10-2-3-12(17)6-13(10)16(18,19)20/h2-3,6,11,14,21H,4-5,7-8H2,1H3,(H,22,23,24)/t11-,14-/m0/s1
InChIKeyXIFUYFGBWHQSTF-FZMZJTMJSA-N
XLogP3.14
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine with MolForge

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Related Compounds

4-fluoro-N-{[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl}-2-(trifluoromethyl)benzamide
CID 132401796
5-fluoro-2-[[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile
CID 71928061
5-fluoro-2-[[2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzonitrile
CID 72122571
(2-fluorobenzyl)methyl{[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}amine
CID 74248043
(4-fluorophenyl)-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]methanamine
CID 84221397
5-fluoro-2-[[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzonitrile
CID 96102043
5-fluoro-2-[[(2R)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]benzonitrile
CID 96102044
5-fluoro-2-[[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile
CID 96512417
5-fluoro-2-[[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methyl]benzonitrile
CID 96512418
(S)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97287126
(R)-(4-fluorophenyl)-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97287127
(S)-(4-fluorophenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97287128

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine (CID 167882779) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine is Cc1nc([C@H]2OCC[C@H]2CNCc2ccc(F)cc2C(F)(F)F)n[nH]1.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine?
The InChIKey is XIFUYFGBWHQSTF-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H18F4N4O/c1-9-22-15(24-23-9)14-11(4-5-25-14)8-21-7-10-2-3-12(17)6-13(10)16(18,19)20/h2-3,6,11,14,21H,4-5,7-8H2,1H3,(H,22,23,24)/t11-,14-/m0/s1.
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine has a molecular weight of 358.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 167882779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).