5-[4-(1,1-difluoroethyl)phenyl]-2-ethenyl-4-methyl-3-[(E)-2-methylbut-1-enoxy]aniline

C22H25F2NO — CID 168905310

IUPAC5-[4-(1,1-difluoroethyl)phenyl]-2-ethenyl-4-methyl-3-[(E)-2-methylbut-1-enoxy]aniline
SMILESC=Cc1c(N)cc(-c2ccc(C(C)(F)F)cc2)c(C)c1O/C=C(\C)CC
InChIInChI=1S/C22H25F2NO/c1-6-14(3)13-26-21-15(4)19(12-20(25)18(21)7-2)16-8-10-17(11-9-16)22(5,23)24/h7-13H,2,6,25H2,1,3-5H3/b14-13+
InChIKeyIGPHHCCLSXXOFM-BUHFOSPRSA-N
MW357.44 g/mol
LogP6.69
Rot. Bonds6

About 5-[4-(1,1-difluoroethyl)phenyl]-2-ethenyl-4-methyl-3-[(E)-2-methylbut-1-enoxy]aniline

5-[4-(1,1-difluoroethyl)phenyl]-2-ethenyl-4-methyl-3-[(E)-2-methylbut-1-enoxy]aniline (PubChem CID 168905310) has the molecular formula C22H25F2NO and a molecular weight of 357.44 g/mol. Its IUPAC name is 5-[4-(1,1-difluoroethyl)phenyl]-2-ethenyl-4-methyl-3-[(E)-2-methylbut-1-enoxy]aniline.

Molecular Properties

Compound Name5-[4-(1,1-difluoroethyl)phenyl]-2-ethenyl-4-methyl-3-[(E)-2-methylbut-1-enoxy]aniline
PubChem CID168905310
Molecular FormulaC22H25F2NO
Molecular Weight357.44 g/mol
Exact Mass357.19
IUPAC Name5-[4-(1,1-difluoroethyl)phenyl]-2-ethenyl-4-methyl-3-[(E)-2-methylbut-1-enoxy]aniline
SMILESC=Cc1c(N)cc(-c2ccc(C(C)(F)F)cc2)c(C)c1O/C=C(\C)CC
InChIInChI=1S/C22H25F2NO/c1-6-14(3)13-26-21-15(4)19(12-20(25)18(21)7-2)16-8-10-17(11-9-16)22(5,23)24/h7-13H,2,6,25H2,1,3-5H3/b14-13+
InChIKeyIGPHHCCLSXXOFM-BUHFOSPRSA-N
XLogP6.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.44
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxy-2-naphthylamine
CID 151041
4-{[5-Methyl-2-(propan-2-yl)phenoxy]methyl}aniline
CID 721780
2-Methoxy-[1,1'-biphenyl]-4-amine
CID 521773
3-Methoxy-2,4-dimethylaniline
CID 20479941
4-Methoxynaphthalen-2-amine hydrochloride
CID 137698740
7-Methoxy-1-methylnaphthalen-2-amine
CID 115057570
5-(1,1-Dimethylethyl)-2'-(trifluoromethoxy)[1,1'-biphenyl]-2-amine
CID 11109640
2-Methoxy-4-(sulfamoylamino)-1-[4-(trifluoromethyl)phenyl]benzene
CID 11290937
6-Methoxy-5-(trifluoromethyl)naphthalen-1-amine
CID 14156165
6-Amino-2-methoxy-5-methyl-1-trifluoromethylnaphthalene
CID 15614969
2-Methoxy-1,3-dimethyl-4-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene
CID 15685405
2,3-Bis(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]aniline
CID 17762177

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-difluoroethyl)phenyl]-2-ethenyl-4-methyl-3-[(E)-2-methylbut-1-enoxy]aniline?
The IUPAC name of 5-[4-(1,1-difluoroethyl)phenyl]-2-ethenyl-4-methyl-3-[(E)-2-methylbut-1-enoxy]aniline (CID 168905310) is 5-[4-(1,1-difluoroethyl)phenyl]-2-ethenyl-4-methyl-3-[(E)-2-methylbut-1-enoxy]aniline.
What is the SMILES notation for 5-[4-(1,1-difluoroethyl)phenyl]-2-ethenyl-4-methyl-3-[(E)-2-methylbut-1-enoxy]aniline?
The canonical SMILES for 5-[4-(1,1-difluoroethyl)phenyl]-2-ethenyl-4-methyl-3-[(E)-2-methylbut-1-enoxy]aniline is C=Cc1c(N)cc(-c2ccc(C(C)(F)F)cc2)c(C)c1O/C=C(\C)CC.
What is the InChIKey of 5-[4-(1,1-difluoroethyl)phenyl]-2-ethenyl-4-methyl-3-[(E)-2-methylbut-1-enoxy]aniline?
The InChIKey is IGPHHCCLSXXOFM-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H25F2NO/c1-6-14(3)13-26-21-15(4)19(12-20(25)18(21)7-2)16-8-10-17(11-9-16)22(5,23)24/h7-13H,2,6,25H2,1,3-5H3/b14-13+.
What are the key properties of 5-[4-(1,1-difluoroethyl)phenyl]-2-ethenyl-4-methyl-3-[(E)-2-methylbut-1-enoxy]aniline?
5-[4-(1,1-difluoroethyl)phenyl]-2-ethenyl-4-methyl-3-[(E)-2-methylbut-1-enoxy]aniline has a molecular weight of 357.44 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-difluoroethyl)phenyl]-2-ethenyl-4-methyl-3-[(E)-2-methylbut-1-enoxy]aniline is sourced from PubChem (CID 168905310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).