4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline

C17H20FNO — CID 64769075

IUPAC4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline
SMILESCC(C)(C)c1ccccc1OCc1ccc(N)cc1F
InChIInChI=1S/C17H20FNO/c1-17(2,3)14-6-4-5-7-16(14)20-11-12-8-9-13(19)10-15(12)18/h4-10H,11,19H2,1-3H3
InChIKeyCYDITVWSDOWLAL-UHFFFAOYSA-N
MW273.35 g/mol
LogP4.28
Rot. Bonds3

About 4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline

4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline (PubChem CID 64769075) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is 4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline
PubChem CID64769075
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline
SMILESCC(C)(C)c1ccccc1OCc1ccc(N)cc1F
InChIInChI=1S/C17H20FNO/c1-17(2,3)14-6-4-5-7-16(14)20-11-12-8-9-13(19)10-15(12)18/h4-10H,11,19H2,1-3H3
InChIKeyCYDITVWSDOWLAL-UHFFFAOYSA-N
XLogP4.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 54.28
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-[(2-tert-butylphenoxy)methyl]-5-fluoroaniline
CID 64768828
2-[(2-tert-butylphenoxy)methyl]-1,4-difluorobenzene
CID 64765519
2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline
CID 79582500
2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline
CID 63331805
4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline
CID 43381966
3-fluoro-4-(naphthalen-2-yloxymethyl)aniline
CID 64767706
3-fluoro-4-[[2-(trifluoromethyl)phenoxy]methyl]phenol
CID 117219491
4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline
CID 81117259
3-fluoro-4-(quinolin-5-yloxymethyl)aniline
CID 103044079
4-[(2-fluorophenyl)methoxy]benzene-1,3-diamine
CID 142729124
4-[(2-fluorophenyl)methoxy]-3-methoxyaniline
CID 62109774
3-fluoro-4-[(2-hydroxyphenoxy)methyl]phenol
CID 117219510

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline?
The IUPAC name of 4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline (CID 64769075) is 4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline?
The canonical SMILES for 4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline is CC(C)(C)c1ccccc1OCc1ccc(N)cc1F.
What is the InChIKey of 4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline?
The InChIKey is CYDITVWSDOWLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO/c1-17(2,3)14-6-4-5-7-16(14)20-11-12-8-9-13(19)10-15(12)18/h4-10H,11,19H2,1-3H3.
What are the key properties of 4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline?
4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline has a molecular weight of 273.35 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline is sourced from PubChem (CID 64769075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).