N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline

C16H16Cl2FNO — CID 43778869

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline
SMILESCOCc1cccc(NC(C)c2cc(F)c(Cl)cc2Cl)c1
InChIInChI=1S/C16H16Cl2FNO/c1-10(13-7-16(19)15(18)8-14(13)17)20-12-5-3-4-11(6-12)9-21-2/h3-8,10,20H,9H2,1-2H3
InChIKeyXYSMDNYZJTVXIR-UHFFFAOYSA-N
MW328.21 g/mol
LogP5.45
Rot. Bonds5

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline (PubChem CID 43778869) has the molecular formula C16H16Cl2FNO and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline
PubChem CID43778869
Molecular FormulaC16H16Cl2FNO
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline
SMILESCOCc1cccc(NC(C)c2cc(F)c(Cl)cc2Cl)c1
InChIInChI=1S/C16H16Cl2FNO/c1-10(13-7-16(19)15(18)8-14(13)17)20-12-5-3-4-11(6-12)9-21-2/h3-8,10,20H,9H2,1-2H3
InChIKeyXYSMDNYZJTVXIR-UHFFFAOYSA-N
XLogP5.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.21
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43778856
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-methoxyaniline
CID 43765572
3-bromo-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]aniline
CID 43762868
N-[1-(3,4-dichlorophenyl)ethyl]-3-(methoxymethyl)aniline
CID 43672175
N-[1-(2,5-dimethylphenyl)ethyl]-3-(methoxymethyl)aniline
CID 43672059
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]phenol
CID 43790398
3-(methoxymethyl)-N-(1-methoxypropan-2-yl)aniline
CID 62534298
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(3-methoxyphenyl)methoxy]propanamide
CID 112823604
2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile
CID 43775118
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzoic acid
CID 43774350
3-fluoro-4-[1-[3-(hydroxymethyl)anilino]ethyl]phenol
CID 107714824
3-(methoxymethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64993160

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline (CID 43778869) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline is COCc1cccc(NC(C)c2cc(F)c(Cl)cc2Cl)c1.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline?
The InChIKey is XYSMDNYZJTVXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FNO/c1-10(13-7-16(19)15(18)8-14(13)17)20-12-5-3-4-11(6-12)9-21-2/h3-8,10,20H,9H2,1-2H3.
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline has a molecular weight of 328.21 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(methoxymethyl)aniline is sourced from PubChem (CID 43778869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).