acetaldehyde;1-[4-(chloromethyl)-2,5-difluorophenyl]-N-methylmethanamine;ethane

C13H20ClF2NO — CID 144881353

IUPACacetaldehyde;1-[4-(chloromethyl)-2,5-difluorophenyl]-N-methylmethanamine;ethane
SMILESCC.CC=O.CNCc1cc(F)c(CCl)cc1F
InChIInChI=1S/C9H10ClF2N.C2H4O.C2H6/c1-13-5-7-3-8(11)6(4-10)2-9(7)12;1-2-3;1-2/h2-3,13H,4-5H2,1H3;2H,1H3;1-2H3
InChIKeyDKPXEGXAPGXDGR-UHFFFAOYSA-N
MW279.76 g/mol
LogP3.65
Rot. Bonds3

About acetaldehyde;1-[4-(chloromethyl)-2,5-difluorophenyl]-N-methylmethanamine;ethane

acetaldehyde;1-[4-(chloromethyl)-2,5-difluorophenyl]-N-methylmethanamine;ethane (PubChem CID 144881353) has the molecular formula C13H20ClF2NO and a molecular weight of 279.76 g/mol. Its IUPAC name is acetaldehyde;1-[4-(chloromethyl)-2,5-difluorophenyl]-N-methylmethanamine;ethane.

Molecular Properties

Compound Nameacetaldehyde;1-[4-(chloromethyl)-2,5-difluorophenyl]-N-methylmethanamine;ethane
PubChem CID144881353
Molecular FormulaC13H20ClF2NO
Molecular Weight279.76 g/mol
Exact Mass279.12
IUPAC Nameacetaldehyde;1-[4-(chloromethyl)-2,5-difluorophenyl]-N-methylmethanamine;ethane
SMILESCC.CC=O.CNCc1cc(F)c(CCl)cc1F
InChIInChI=1S/C9H10ClF2N.C2H4O.C2H6/c1-13-5-7-3-8(11)6(4-10)2-9(7)12;1-2-3;1-2/h2-3,13H,4-5H2,1H3;2H,1H3;1-2H3
InChIKeyDKPXEGXAPGXDGR-UHFFFAOYSA-N
XLogP3.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-[4-(chloromethyl)-2,5-difluorophenyl]-N-methylmethanamine;ethane?
The IUPAC name of acetaldehyde;1-[4-(chloromethyl)-2,5-difluorophenyl]-N-methylmethanamine;ethane (CID 144881353) is acetaldehyde;1-[4-(chloromethyl)-2,5-difluorophenyl]-N-methylmethanamine;ethane.
What is the SMILES notation for acetaldehyde;1-[4-(chloromethyl)-2,5-difluorophenyl]-N-methylmethanamine;ethane?
The canonical SMILES for acetaldehyde;1-[4-(chloromethyl)-2,5-difluorophenyl]-N-methylmethanamine;ethane is CC.CC=O.CNCc1cc(F)c(CCl)cc1F.
What is the InChIKey of acetaldehyde;1-[4-(chloromethyl)-2,5-difluorophenyl]-N-methylmethanamine;ethane?
The InChIKey is DKPXEGXAPGXDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF2N.C2H4O.C2H6/c1-13-5-7-3-8(11)6(4-10)2-9(7)12;1-2-3;1-2/h2-3,13H,4-5H2,1H3;2H,1H3;1-2H3.
What are the key properties of acetaldehyde;1-[4-(chloromethyl)-2,5-difluorophenyl]-N-methylmethanamine;ethane?
acetaldehyde;1-[4-(chloromethyl)-2,5-difluorophenyl]-N-methylmethanamine;ethane has a molecular weight of 279.76 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-[4-(chloromethyl)-2,5-difluorophenyl]-N-methylmethanamine;ethane is sourced from PubChem (CID 144881353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).