3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline

C21H19ClFNO — CID 126117644

IUPAC3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline
SMILESCc1ccc(NCc2ccc(OCc3ccc(F)cc3)cc2)cc1Cl
InChIInChI=1S/C21H19ClFNO/c1-15-2-9-19(12-21(15)22)24-13-16-5-10-20(11-6-16)25-14-17-3-7-18(23)8-4-17/h2-12,24H,13-14H2,1H3
InChIKeyHXDFVTAQBBNJTJ-UHFFFAOYSA-N
MW355.84 g/mol
LogP5.98
Rot. Bonds6

About 3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline

3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline (PubChem CID 126117644) has the molecular formula C21H19ClFNO and a molecular weight of 355.84 g/mol. Its IUPAC name is 3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline
PubChem CID126117644
Molecular FormulaC21H19ClFNO
Molecular Weight355.84 g/mol
Exact Mass355.11
IUPAC Name3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline
SMILESCc1ccc(NCc2ccc(OCc3ccc(F)cc3)cc2)cc1Cl
InChIInChI=1S/C21H19ClFNO/c1-15-2-9-19(12-21(15)22)24-13-16-5-10-20(11-6-16)25-14-17-3-7-18(23)8-4-17/h2-12,24H,13-14H2,1H3
InChIKeyHXDFVTAQBBNJTJ-UHFFFAOYSA-N
XLogP5.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.84
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126204323
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 23789762
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126125185
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-(trifluoromethoxy)aniline
CID 4663581
N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline
CID 54797958
N-benzyl-3-chloro-4-methylaniline
CID 18778604
N'-(3-chloro-4-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54810118
3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline
CID 126115607
4-ethoxy-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126125748
2-[4-[(4-chloroanilino)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126272760
N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline
CID 126204543

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline?
The IUPAC name of 3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline (CID 126117644) is 3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline is Cc1ccc(NCc2ccc(OCc3ccc(F)cc3)cc2)cc1Cl.
What is the InChIKey of 3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline?
The InChIKey is HXDFVTAQBBNJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO/c1-15-2-9-19(12-21(15)22)24-13-16-5-10-20(11-6-16)25-14-17-3-7-18(23)8-4-17/h2-12,24H,13-14H2,1H3.
What are the key properties of 3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline?
3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline has a molecular weight of 355.84 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methylaniline is sourced from PubChem (CID 126117644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).