N-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine

C12H13Cl2F2NO — CID 79892169

IUPACN-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(OCC(Cl)=CCl)c(F)c1
InChIInChI=1S/C12H13Cl2F2NO/c1-2-17-6-8-3-10(15)12(11(16)4-8)18-7-9(14)5-13/h3-5,17H,2,6-7H2,1H3
InChIKeyFLWYDEYNTNIUTE-UHFFFAOYSA-N
MW296.14 g/mol
LogP3.77
Rot. Bonds6

About N-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine

N-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine (PubChem CID 79892169) has the molecular formula C12H13Cl2F2NO and a molecular weight of 296.14 g/mol. Its IUPAC name is N-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine
PubChem CID79892169
Molecular FormulaC12H13Cl2F2NO
Molecular Weight296.14 g/mol
Exact Mass295.03
IUPAC NameN-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(OCC(Cl)=CCl)c(F)c1
InChIInChI=1S/C12H13Cl2F2NO/c1-2-17-6-8-3-10(15)12(11(16)4-8)18-7-9(14)5-13/h3-5,17H,2,6-7H2,1H3
InChIKeyFLWYDEYNTNIUTE-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]-N-methylacetamide
CID 79891352
N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240
N-[[3,5-difluoro-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]ethanamine
CID 106450448
N-[[4-[(4-bromophenyl)methoxy]-3,5-difluorophenyl]methyl]ethanamine
CID 79882222
N-butyl-2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]acetamide
CID 79882497
N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine
CID 112620249
N-(cyclopropylmethyl)-2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]acetamide
CID 79882213
N-[(3,5-difluoro-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 79892242
N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 79891496
N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine
CID 113455301
N-[[3,5-difluoro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 79882490
1-[4-(2,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenyl]-N-methylmethanamine
CID 79167417

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine (CID 79892169) is N-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine is CCNCc1cc(F)c(OCC(Cl)=CCl)c(F)c1.
What is the InChIKey of N-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine?
The InChIKey is FLWYDEYNTNIUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F2NO/c1-2-17-6-8-3-10(15)12(11(16)4-8)18-7-9(14)5-13/h3-5,17H,2,6-7H2,1H3.
What are the key properties of N-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine?
N-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine has a molecular weight of 296.14 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dichloroprop-2-enoxy)-3,5-difluorophenyl]methyl]ethanamine is sourced from PubChem (CID 79892169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).