N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine

C14H17F4NO — CID 112731312

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine
SMILESFc1ccc(CNCC2CCCCO2)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F4NO/c15-11-5-4-10(13(7-11)14(16,17)18)8-19-9-12-3-1-2-6-20-12/h4-5,7,12,19H,1-3,6,8-9H2
InChIKeyWFGYYTTVAXMPKJ-UHFFFAOYSA-N
MW291.29 g/mol
LogP3.50
Rot. Bonds4

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine (PubChem CID 112731312) has the molecular formula C14H17F4NO and a molecular weight of 291.29 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine
PubChem CID112731312
Molecular FormulaC14H17F4NO
Molecular Weight291.29 g/mol
Exact Mass291.12
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine
SMILESFc1ccc(CNCC2CCCCO2)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F4NO/c15-11-5-4-10(13(7-11)14(16,17)18)8-19-9-12-3-1-2-6-20-12/h4-5,7,12,19H,1-3,6,8-9H2
InChIKeyWFGYYTTVAXMPKJ-UHFFFAOYSA-N
XLogP3.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43199306
N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362834
4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 61229201
2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035378
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 103992756
3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide
CID 77032733
N-[(2-fluoro-5-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 62515858
2-cyclopropyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]oxolan-3-amine
CID 103923929
N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine
CID 79710773
3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile
CID 43199304
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407594
N-[(4-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 62134783

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine (CID 112731312) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine is Fc1ccc(CNCC2CCCCO2)c(C(F)(F)F)c1.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine?
The InChIKey is WFGYYTTVAXMPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO/c15-11-5-4-10(13(7-11)14(16,17)18)8-19-9-12-3-1-2-6-20-12/h4-5,7,12,19H,1-3,6,8-9H2.
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine has a molecular weight of 291.29 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine is sourced from PubChem (CID 112731312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).