N-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine

C13H16ClF2NO2 — CID 107476476

IUPACN-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)cc1Cl)C1COCCO1
InChIInChI=1S/C13H16ClF2NO2/c1-2-17-13(12-7-18-3-4-19-12)8-5-10(15)11(16)6-9(8)14/h5-6,12-13,17H,2-4,7H2,1H3
InChIKeyISCDMYGHSPIGKX-UHFFFAOYSA-N
MW291.73 g/mol
LogP2.68
Rot. Bonds4

About N-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine

N-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine (PubChem CID 107476476) has the molecular formula C13H16ClF2NO2 and a molecular weight of 291.73 g/mol. Its IUPAC name is N-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine
PubChem CID107476476
Molecular FormulaC13H16ClF2NO2
Molecular Weight291.73 g/mol
Exact Mass291.08
IUPAC NameN-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)cc1Cl)C1COCCO1
InChIInChI=1S/C13H16ClF2NO2/c1-2-17-13(12-7-18-3-4-19-12)8-5-10(15)11(16)6-9(8)14/h5-6,12-13,17H,2-4,7H2,1H3
InChIKeyISCDMYGHSPIGKX-UHFFFAOYSA-N
XLogP2.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-difluoro-5-methylphenyl)-(1,4-dioxan-2-yl)methyl]ethanamine
CID 79725090
N-[(4-chlorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine
CID 62798500
N-[1,4-dioxan-2-yl-(5-fluoro-2-methoxyphenyl)methyl]ethanamine
CID 55120194
N-[(3-chloro-4-methoxyphenyl)-(1,4-dioxan-2-yl)methyl]ethanamine
CID 62800281
N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine
CID 107138788
N-[1,4-dioxan-2-yl-(4-ethoxyphenyl)methyl]ethanamine
CID 62798503
N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 106764367
1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 107476423
1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907786
N-[1,4-dioxan-2-yl-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 65352236
N-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine
CID 107476517
N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine
CID 65352590

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine (CID 107476476) is N-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine is CCNC(c1cc(F)c(F)cc1Cl)C1COCCO1.
What is the InChIKey of N-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine?
The InChIKey is ISCDMYGHSPIGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2/c1-2-17-13(12-7-18-3-4-19-12)8-5-10(15)11(16)6-9(8)14/h5-6,12-13,17H,2-4,7H2,1H3.
What are the key properties of N-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine?
N-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine has a molecular weight of 291.73 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-difluorophenyl)-(1,4-dioxan-2-yl)methyl]ethanamine is sourced from PubChem (CID 107476476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).