N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline

C22H21ClFNO2 — CID 66542323

IUPACN-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
SMILESCCOc1cc(CNc2ccc(F)cc2)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C22H21ClFNO2/c1-2-26-21-12-17(14-25-19-10-8-18(24)9-11-19)20(23)13-22(21)27-15-16-6-4-3-5-7-16/h3-13,25H,2,14-15H2,1H3
InChIKeyWWRCSXFLKWILOG-UHFFFAOYSA-N
MW385.87 g/mol
LogP6.07
Rot. Bonds8

About N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline

N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline (PubChem CID 66542323) has the molecular formula C22H21ClFNO2 and a molecular weight of 385.87 g/mol. Its IUPAC name is N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
PubChem CID66542323
Molecular FormulaC22H21ClFNO2
Molecular Weight385.87 g/mol
Exact Mass385.12
IUPAC NameN-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
SMILESCCOc1cc(CNc2ccc(F)cc2)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C22H21ClFNO2/c1-2-26-21-12-17(14-25-19-10-8-18(24)9-11-19)20(23)13-22(21)27-15-16-6-4-3-5-7-16/h3-13,25H,2,14-15H2,1H3
InChIKeyWWRCSXFLKWILOG-UHFFFAOYSA-N
XLogP6.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 66542257
4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542477
N-[4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]acetamide
CID 66542397
N-[(2-chloro-4,5-diethoxyphenyl)methyl]aniline
CID 66541803
2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542751
4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 66542531
5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66542410
1-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-phenylhydrazine
CID 169386421
4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66539871
2,4-dichloro-N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66542326
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]naphthalen-1-amine
CID 66542788
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66541120

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline?
The IUPAC name of N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline (CID 66542323) is N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline?
The canonical SMILES for N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline is CCOc1cc(CNc2ccc(F)cc2)c(Cl)cc1OCc1ccccc1.
What is the InChIKey of N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline?
The InChIKey is WWRCSXFLKWILOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO2/c1-2-26-21-12-17(14-25-19-10-8-18(24)9-11-19)20(23)13-22(21)27-15-16-6-4-3-5-7-16/h3-13,25H,2,14-15H2,1H3.
What are the key properties of N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline?
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline has a molecular weight of 385.87 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 66542323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).