4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol

C21H18F3NO — CID 89445129

IUPAC4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol
SMILESCc1cc(O)c(C)c(NCc2cc(-c3cccc(F)c3)ccc2F)c1F
InChIInChI=1S/C21H18F3NO/c1-12-8-19(26)13(2)21(20(12)24)25-11-16-9-15(6-7-18(16)23)14-4-3-5-17(22)10-14/h3-10,25-26H,11H2,1-2H3
InChIKeyAWXYWHJPWPJYBF-UHFFFAOYSA-N
MW357.38 g/mol
LogP5.71
Rot. Bonds4

About 4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol

4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol (PubChem CID 89445129) has the molecular formula C21H18F3NO and a molecular weight of 357.38 g/mol. Its IUPAC name is 4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol.

Molecular Properties

Compound Name4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol
PubChem CID89445129
Molecular FormulaC21H18F3NO
Molecular Weight357.38 g/mol
Exact Mass357.13
IUPAC Name4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol
SMILESCc1cc(O)c(C)c(NCc2cc(-c3cccc(F)c3)ccc2F)c1F
InChIInChI=1S/C21H18F3NO/c1-12-8-19(26)13(2)21(20(12)24)25-11-16-9-15(6-7-18(16)23)14-4-3-5-17(22)10-14/h3-10,25-26H,11H2,1-2H3
InChIKeyAWXYWHJPWPJYBF-UHFFFAOYSA-N
XLogP5.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.38
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-fluoro-3-(3-fluorophenyl)-5-methylphenyl]methylamino]-2,4-dimethylphenol
CID 89443860
2-[(2,6-difluoro-3-methylanilino)methyl]phenol
CID 82815772
2-[[4-(3-fluorophenyl)anilino]methyl]phenol
CID 122182740
N-[[2-fluoro-5-(3-fluorophenyl)phenyl]methyl]cyclopropanamine
CID 54911490
2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid
CID 89443598
ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
CID 89444345
2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid
CID 89444021
N-(2,6-difluoro-3-hydroxyphenyl)-5-(3-fluorophenyl)-2,3-dimethylbenzamide
CID 89443837
N-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline
CID 89467100
N-[(5-chloro-2-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114842579
2-fluoro-4-[3-[[5-(3-fluorophenyl)-2-methylphenyl]methyl]-4-methylphenyl]-1-methylbenzene
CID 174288764
N-(2,6-difluoro-3-hydroxyphenyl)-2-fluoro-5-(3-fluorophenyl)-3-methylbenzamide
CID 89443818

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol?
The IUPAC name of 4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol (CID 89445129) is 4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol.
What is the SMILES notation for 4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol?
The canonical SMILES for 4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol is Cc1cc(O)c(C)c(NCc2cc(-c3cccc(F)c3)ccc2F)c1F.
What is the InChIKey of 4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol?
The InChIKey is AWXYWHJPWPJYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO/c1-12-8-19(26)13(2)21(20(12)24)25-11-16-9-15(6-7-18(16)23)14-4-3-5-17(22)10-14/h3-10,25-26H,11H2,1-2H3.
What are the key properties of 4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol?
4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol has a molecular weight of 357.38 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol is sourced from PubChem (CID 89445129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).