N'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine

C12H17ClF2N2 — CID 63699002

IUPACN'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1c(F)cc(CCl)cc1F
InChIInChI=1S/C12H17ClF2N2/c1-16(2)4-5-17(3)12-10(14)6-9(8-13)7-11(12)15/h6-7H,4-5,8H2,1-3H3
InChIKeyIXPLNVOEDFZBRF-UHFFFAOYSA-N
MW262.73 g/mol
LogP2.70
Rot. Bonds5

About N'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 63699002) has the molecular formula C12H17ClF2N2 and a molecular weight of 262.73 g/mol. Its IUPAC name is N'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID63699002
Molecular FormulaC12H17ClF2N2
Molecular Weight262.73 g/mol
Exact Mass262.10
IUPAC NameN'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1c(F)cc(CCl)cc1F
InChIInChI=1S/C12H17ClF2N2/c1-16(2)4-5-17(3)12-10(14)6-9(8-13)7-11(12)15/h6-7H,4-5,8H2,1-3H3
InChIKeyIXPLNVOEDFZBRF-UHFFFAOYSA-N
XLogP2.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.73
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine (CID 63699002) is N'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)c1c(F)cc(CCl)cc1F.
What is the InChIKey of N'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is IXPLNVOEDFZBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF2N2/c1-16(2)4-5-17(3)12-10(14)6-9(8-13)7-11(12)15/h6-7H,4-5,8H2,1-3H3.
What are the key properties of N'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 262.73 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 63699002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).