N-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline

C20H21F4NO2 — CID 126515849

IUPACN-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline
SMILESC=C(Nc1ccc(C(F)F)cc1COc1ccc(CC)cc1C)OC(F)F
InChIInChI=1S/C20H21F4NO2/c1-4-14-5-8-18(12(2)9-14)26-11-16-10-15(19(21)22)6-7-17(16)25-13(3)27-20(23)24/h5-10,19-20,25H,3-4,11H2,1-2H3
InChIKeyIELSSUACRSRCDD-UHFFFAOYSA-N
MW383.39 g/mol
LogP6.20
Rot. Bonds9

About N-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline

N-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline (PubChem CID 126515849) has the molecular formula C20H21F4NO2 and a molecular weight of 383.39 g/mol. Its IUPAC name is N-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline.

Molecular Properties

Compound NameN-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline
PubChem CID126515849
Molecular FormulaC20H21F4NO2
Molecular Weight383.39 g/mol
Exact Mass383.15
IUPAC NameN-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline
SMILESC=C(Nc1ccc(C(F)F)cc1COc1ccc(CC)cc1C)OC(F)F
InChIInChI=1S/C20H21F4NO2/c1-4-14-5-8-18(12(2)9-14)26-11-16-10-15(19(21)22)6-7-17(16)25-13(3)27-20(23)24/h5-10,19-20,25H,3-4,11H2,1-2H3
InChIKeyIELSSUACRSRCDD-UHFFFAOYSA-N
XLogP6.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.39
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze N-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

difluoromethyl N-[4-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
CID 129039570
difluoromethyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-fluorophenyl]carbamate
CID 126515964
difluoromethyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-methoxyphenyl]carbamate
CID 126589188
1-[5-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126515823
1-[4-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126515913
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-(trifluoromethyl)phenyl]carbamothioate
CID 126589005
O-methyl N-[4-ethenyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 129054230
N-[4-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589423
O-methyl N-[5-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamothioate
CID 126588550
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-4-iodophenyl]propanamide
CID 126588569
methyl N-[4-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]carbamate
CID 126589168
N-[4-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanethioamide
CID 126589418

Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline?
The IUPAC name of N-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline (CID 126515849) is N-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline.
What is the SMILES notation for N-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline?
The canonical SMILES for N-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline is C=C(Nc1ccc(C(F)F)cc1COc1ccc(CC)cc1C)OC(F)F.
What is the InChIKey of N-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline?
The InChIKey is IELSSUACRSRCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4NO2/c1-4-14-5-8-18(12(2)9-14)26-11-16-10-15(19(21)22)6-7-17(16)25-13(3)27-20(23)24/h5-10,19-20,25H,3-4,11H2,1-2H3.
What are the key properties of N-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline?
N-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline has a molecular weight of 383.39 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(difluoromethoxy)ethenyl]-4-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]aniline is sourced from PubChem (CID 126515849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).