5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline

C20H17F2NO2 — CID 141002998

IUPAC5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline
SMILESNc1cc(C(F)F)ccc1Oc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H17F2NO2/c21-20(22)15-6-11-19(18(23)12-15)25-17-9-7-16(8-10-17)24-13-14-4-2-1-3-5-14/h1-12,20H,13,23H2
InChIKeyPZBTWMHLYMJPNL-UHFFFAOYSA-N
MW341.36 g/mol
LogP5.58
Rot. Bonds6

About 5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline

5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline (PubChem CID 141002998) has the molecular formula C20H17F2NO2 and a molecular weight of 341.36 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline.

Molecular Properties

Compound Name5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline
PubChem CID141002998
Molecular FormulaC20H17F2NO2
Molecular Weight341.36 g/mol
Exact Mass341.12
IUPAC Name5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline
SMILESNc1cc(C(F)F)ccc1Oc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H17F2NO2/c21-20(22)15-6-11-19(18(23)12-15)25-17-9-7-16(8-10-17)24-13-14-4-2-1-3-5-14/h1-12,20H,13,23H2
InChIKeyPZBTWMHLYMJPNL-UHFFFAOYSA-N
XLogP5.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.36
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(dimethoxymethyl)-2-phenylmethoxyaniline
CID 154099564
5-methoxy-2-(3-phenylmethoxyphenoxy)aniline
CID 166611417
(1S)-3,3-difluoro-1-(4-phenylmethoxyphenyl)propan-1-amine
CID 171313225
4-phenylmethoxyaniline
CID 159966727
4-[4-(pyridin-3-ylmethoxy)phenoxy]benzene-1,3-diamine
CID 89083027
1-(4-phenylmethoxyphenyl)ethanethiol
CID 43124131
(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine
CID 171230780
(1R)-1-(4-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171211160
(1S)-4,4,4-trifluoro-1-(4-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171230781
1-(4-phenylmethoxyphenyl)-N-propan-2-ylethane-1,2-diamine
CID 62066972
[4-(4-phenylmethoxyphenoxy)phenyl]methanamine
CID 139985270
N-[4-amino-2-chloro-5-(4-phenylmethoxyphenoxy)phenyl]acetamide
CID 22120959

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline?
The IUPAC name of 5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline (CID 141002998) is 5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline.
What is the SMILES notation for 5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline?
The canonical SMILES for 5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline is Nc1cc(C(F)F)ccc1Oc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline?
The InChIKey is PZBTWMHLYMJPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO2/c21-20(22)15-6-11-19(18(23)12-15)25-17-9-7-16(8-10-17)24-13-14-4-2-1-3-5-14/h1-12,20H,13,23H2.
What are the key properties of 5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline?
5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline has a molecular weight of 341.36 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline is sourced from PubChem (CID 141002998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).