[4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone

C14H15F4NO2 — CID 107291122

IUPAC[4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
SMILESNCC1(C(=O)c2ccc(C(F)(F)F)c(F)c2)CCOCC1
InChIInChI=1S/C14H15F4NO2/c15-11-7-9(1-2-10(11)14(16,17)18)12(20)13(8-19)3-5-21-6-4-13/h1-2,7H,3-6,8,19H2
InChIKeyNDYWJLOJZMWVDM-UHFFFAOYSA-N
MW305.27 g/mol
LogP2.78
Rot. Bonds3

About [4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone

[4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone (PubChem CID 107291122) has the molecular formula C14H15F4NO2 and a molecular weight of 305.27 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
PubChem CID107291122
Molecular FormulaC14H15F4NO2
Molecular Weight305.27 g/mol
Exact Mass305.10
IUPAC Name[4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
SMILESNCC1(C(=O)c2ccc(C(F)(F)F)c(F)c2)CCOCC1
InChIInChI=1S/C14H15F4NO2/c15-11-7-9(1-2-10(11)14(16,17)18)12(20)13(8-19)3-5-21-6-4-13/h1-2,7H,3-6,8,19H2
InChIKeyNDYWJLOJZMWVDM-UHFFFAOYSA-N
XLogP2.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102756941
[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanone
CID 107288167
[3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone
CID 107288226
[4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 116603183
[1-(aminomethyl)cycloheptyl]-(3,4-difluorophenyl)methanone
CID 116602023
bis[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140930579
[1-(dimethylamino)cyclopentyl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107288197
[4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone
CID 116603107
4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120917692
[4-(aminomethyl)oxan-4-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 116603226
[4-(aminomethyl)oxan-4-yl]-(5-methylthiophen-3-yl)methanone
CID 116603243
3-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 2734709

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone (CID 107291122) is [4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone is NCC1(C(=O)c2ccc(C(F)(F)F)c(F)c2)CCOCC1.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is NDYWJLOJZMWVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO2/c15-11-7-9(1-2-10(11)14(16,17)18)12(20)13(8-19)3-5-21-6-4-13/h1-2,7H,3-6,8,19H2.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?
[4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 305.27 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 107291122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).