2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline

C17H20FNO — CID 63457104

IUPAC2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline
SMILESCc1cc(C(C)(C)C)ccc1Oc1cc(F)ccc1N
InChIInChI=1S/C17H20FNO/c1-11-9-12(17(2,3)4)5-8-15(11)20-16-10-13(18)6-7-14(16)19/h5-10H,19H2,1-4H3
InChIKeyHCMFVCKGMPEQTN-UHFFFAOYSA-N
MW273.35 g/mol
LogP4.81
Rot. Bonds2

About 2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline

2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline (PubChem CID 63457104) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline
PubChem CID63457104
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline
SMILESCc1cc(C(C)(C)C)ccc1Oc1cc(F)ccc1N
InChIInChI=1S/C17H20FNO/c1-11-9-12(17(2,3)4)5-8-15(11)20-16-10-13(18)6-7-14(16)19/h5-10H,19H2,1-4H3
InChIKeyHCMFVCKGMPEQTN-UHFFFAOYSA-N
XLogP4.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-tert-butyl-2-methylphenoxy)-5-fluorophenyl]methanol
CID 43313481
2-(4-fluoro-2-methylphenoxy)-4,5-dimethoxyaniline
CID 83008312
2-(4-tert-butyl-2-methylphenoxy)-5-iodoaniline
CID 66080569
2-(4-tert-butylphenoxy)-5-fluoroaniline
CID 26189672
2-(2,4-difluorophenoxy)-4-methylaniline
CID 10105468
6-(4-tert-butyl-2-methylphenoxy)-4-methylpyridin-3-amine
CID 79175695
2-(3,5-dimethylphenoxy)-4-fluoroaniline
CID 62377840
2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline
CID 107722631
[4-(4-tert-butyl-2-methylphenoxy)-3-methylphenyl]methanamine
CID 63456904
4-fluoro-2-methyl-1-(2-methylphenoxy)benzene
CID 69045546
1-[4-(bromomethyl)-2-fluorophenoxy]-4-tert-butyl-2-methylbenzene
CID 107087600
4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile
CID 62368179

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline?
The IUPAC name of 2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline (CID 63457104) is 2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline is Cc1cc(C(C)(C)C)ccc1Oc1cc(F)ccc1N.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline?
The InChIKey is HCMFVCKGMPEQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO/c1-11-9-12(17(2,3)4)5-8-15(11)20-16-10-13(18)6-7-14(16)19/h5-10H,19H2,1-4H3.
What are the key properties of 2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline?
2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline has a molecular weight of 273.35 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline is sourced from PubChem (CID 63457104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).