N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine

C15H17FN4O — CID 166274985

IUPACN-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine
SMILESFc1cc(CNC23CCC(C2)OC3)ccc1-n1cncn1
InChIInChI=1S/C15H17FN4O/c16-13-5-11(1-2-14(13)20-10-17-9-19-20)7-18-15-4-3-12(6-15)21-8-15/h1-2,5,9-10,12,18H,3-4,6-8H2
InChIKeyDTGLHMHEMDBATD-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.82
Rot. Bonds4

About N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine

N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine (PubChem CID 166274985) has the molecular formula C15H17FN4O and a molecular weight of 288.33 g/mol. Its IUPAC name is N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine
PubChem CID166274985
Molecular FormulaC15H17FN4O
Molecular Weight288.33 g/mol
Exact Mass288.14
IUPAC NameN-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine
SMILESFc1cc(CNC23CCC(C2)OC3)ccc1-n1cncn1
InChIInChI=1S/C15H17FN4O/c16-13-5-11(1-2-14(13)20-10-17-9-19-20)7-18-15-4-3-12(6-15)21-8-15/h1-2,5,9-10,12,18H,3-4,6-8H2
InChIKeyDTGLHMHEMDBATD-UHFFFAOYSA-N
XLogP1.82
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-methylpiperidin-3-amine
CID 95582573
N-[(2-fluorophenyl)methyl]-1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 47019358
4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine
CID 117340419
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol
CID 117315539
(3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 139021076
3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 107235399
1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride
CID 47019356
1-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
CID 136571443
(2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95274972
(1S)-N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
CID 94065473
N-(1-cyclobutylpropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 115929104
1-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine
CID 117367826

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine?
The IUPAC name of N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine (CID 166274985) is N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine.
What is the SMILES notation for N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine?
The canonical SMILES for N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine is Fc1cc(CNC23CCC(C2)OC3)ccc1-n1cncn1.
What is the InChIKey of N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine?
The InChIKey is DTGLHMHEMDBATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O/c16-13-5-11(1-2-14(13)20-10-17-9-19-20)7-18-15-4-3-12(6-15)21-8-15/h1-2,5,9-10,12,18H,3-4,6-8H2.
What are the key properties of N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine?
N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine has a molecular weight of 288.33 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine is sourced from PubChem (CID 166274985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).