3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline

C18H22FNO — CID 115980181

IUPAC3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline
SMILESCc1ccc(C(C)(C)C)c(OCc2cc(N)cc(F)c2)c1
InChIInChI=1S/C18H22FNO/c1-12-5-6-16(18(2,3)4)17(7-12)21-11-13-8-14(19)10-15(20)9-13/h5-10H,11,20H2,1-4H3
InChIKeyAHOXKPCMXJAXDE-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.59
Rot. Bonds3

About 3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline

3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline (PubChem CID 115980181) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline
PubChem CID115980181
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC Name3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline
SMILESCc1ccc(C(C)(C)C)c(OCc2cc(N)cc(F)c2)c1
InChIInChI=1S/C18H22FNO/c1-12-5-6-16(18(2,3)4)17(7-12)21-11-13-8-14(19)10-15(20)9-13/h5-10H,11,20H2,1-4H3
InChIKeyAHOXKPCMXJAXDE-UHFFFAOYSA-N
XLogP4.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.59
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

3-[(2-tert-butyl-4-methylphenoxy)methyl]-5-fluoroaniline
CID 115980160
3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline
CID 29012995
5-[(2-tert-butyl-5-methylphenoxy)methyl]pyridin-2-amine
CID 62193136
3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline
CID 112646523
3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline
CID 112646416
[4-[(2-tert-butyl-4-methylphenoxy)methyl]phenyl]methanamine
CID 22688671
3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 112646487
1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
CID 43135637
4-[(3,5-difluorophenyl)methoxy]-3-methoxyaniline
CID 105402158
2-(2-tert-butyl-5-methylphenoxy)-N-(4-fluorophenyl)acetamide
CID 675188
3-[(3-chloro-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 116688699
5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63416216

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline?
The IUPAC name of 3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline (CID 115980181) is 3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline?
The canonical SMILES for 3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline is Cc1ccc(C(C)(C)C)c(OCc2cc(N)cc(F)c2)c1.
What is the InChIKey of 3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline?
The InChIKey is AHOXKPCMXJAXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-12-5-6-16(18(2,3)4)17(7-12)21-11-13-8-14(19)10-15(20)9-13/h5-10H,11,20H2,1-4H3.
What are the key properties of 3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline?
3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline has a molecular weight of 287.38 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-5-methylphenoxy)methyl]-5-fluoroaniline is sourced from PubChem (CID 115980181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).