[4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone

C13H14F3NO2 — CID 116603183

IUPAC[4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone
SMILESNCC1(C(=O)c2ccc(F)c(F)c2F)CCOCC1
InChIInChI=1S/C13H14F3NO2/c14-9-2-1-8(10(15)11(9)16)12(18)13(7-17)3-5-19-6-4-13/h1-2H,3-7,17H2
InChIKeyIFGZQZQJQSWSKK-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.04
Rot. Bonds3

About [4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone

[4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 116603183) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID116603183
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name[4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone
SMILESNCC1(C(=O)c2ccc(F)c(F)c2F)CCOCC1
InChIInChI=1S/C13H14F3NO2/c14-9-2-1-8(10(15)11(9)16)12(18)13(7-17)3-5-19-6-4-13/h1-2H,3-7,17H2
InChIKeyIFGZQZQJQSWSKK-UHFFFAOYSA-N
XLogP2.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[4-(aminomethyl)oxan-4-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 116603226
[4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102756941
[1-(aminomethyl)cyclohexyl]-(2,3-difluoro-4-methylphenyl)methanone
CID 107514977
[4-(aminomethyl)oxan-4-yl]-(2,3-dichlorophenyl)methanone
CID 116603072
[4-(aminomethyl)oxan-4-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107291122
[4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone
CID 116603074
[4-(aminomethyl)oxan-4-yl]-(4-methoxy-2,5-dimethylphenyl)methanone
CID 116603132
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113073702
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid
CID 115439349
4-(aminomethyl)-N-(3-chloro-2-fluorophenyl)oxane-4-carboxamide
CID 115438956
[4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone
CID 116603107
4-amino-N-(2,3,4-trifluorophenyl)oxane-4-carboxamide
CID 115293503

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone (CID 116603183) is [4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone is NCC1(C(=O)c2ccc(F)c(F)c2F)CCOCC1.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is IFGZQZQJQSWSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-9-2-1-8(10(15)11(9)16)12(18)13(7-17)3-5-19-6-4-13/h1-2H,3-7,17H2.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone?
[4-(aminomethyl)oxan-4-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 273.25 g/mol, XLogP of 2.04, 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]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 116603183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).