1-[4-(aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone

C14H17ClFNO2 — CID 103042649

IUPAC1-[4-(aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone
SMILESNCC1(C(=O)Cc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C14H17ClFNO2/c15-11-7-10(1-2-12(11)16)8-13(18)14(9-17)3-5-19-6-4-14/h1-2,7H,3-6,8-9,17H2
InChIKeyWEMZATMIUNAXPF-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.35
Rot. Bonds4

About 1-[4-(aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone

1-[4-(aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone (PubChem CID 103042649) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 1-[4-(aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone
PubChem CID103042649
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name1-[4-(aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone
SMILESNCC1(C(=O)Cc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C14H17ClFNO2/c15-11-7-10(1-2-12(11)16)8-13(18)14(9-17)3-5-19-6-4-14/h1-2,7H,3-6,8-9,17H2
InChIKeyWEMZATMIUNAXPF-UHFFFAOYSA-N
XLogP2.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 103042620
CID 103042620
CID 103042646
CID 103042646
CID 103042654
CID 103042654
CID 103048021
CID 103048021
CID 66096819
CID 66096819
CID 81154965
CID 81154965
CID 82802592
CID 82802592
CID 82803606
CID 82803606
CID 83825077
CID 83825077
CID 102622176
CID 102622176
CID 102622205
CID 102622205
CID 102858950
CID 102858950

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone (CID 103042649) is 1-[4-(aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone is NCC1(C(=O)Cc2ccc(F)c(Cl)c2)CCOCC1.
What is the InChIKey of 1-[4-(aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone?
The InChIKey is WEMZATMIUNAXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c15-11-7-10(1-2-12(11)16)8-13(18)14(9-17)3-5-19-6-4-14/h1-2,7H,3-6,8-9,17H2.
What are the key properties of 1-[4-(aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone?
1-[4-(aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone has a molecular weight of 285.75 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone is sourced from PubChem (CID 103042649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).