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

C17H20FNO — CID 63331805

IUPAC2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline
SMILESCC(C)(C)c1ccccc1OCc1c(N)cccc1F
InChIInChI=1S/C17H20FNO/c1-17(2,3)13-7-4-5-10-16(13)20-11-12-14(18)8-6-9-15(12)19/h4-10H,11,19H2,1-3H3
InChIKeyMDSARKZRSDYTQW-UHFFFAOYSA-N
MW273.35 g/mol
LogP4.28
Rot. Bonds3

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

2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline (PubChem CID 63331805) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline
PubChem CID63331805
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline
SMILESCC(C)(C)c1ccccc1OCc1c(N)cccc1F
InChIInChI=1S/C17H20FNO/c1-17(2,3)13-7-4-5-10-16(13)20-11-12-14(18)8-6-9-15(12)19/h4-10H,11,19H2,1-3H3
InChIKeyMDSARKZRSDYTQW-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
4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline
CID 64769075
2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline
CID 79582500
3-fluoro-2-[(2,3,5-trimethylphenoxy)methyl]aniline
CID 63331444
2-[(2-tert-butylphenoxy)methyl]-1,4-difluorobenzene
CID 64765519
2-(3,3-dimethylbutoxymethyl)-3-fluoroaniline
CID 66232681
2-[(2,6-dichlorophenoxy)methyl]-3-fluoroaniline
CID 55200768
1-tert-butyl-2-[(4-chlorophenyl)methoxy]benzene
CID 19165261
4-[2-(2-amino-6-fluorophenyl)ethyl]-2,6-ditert-butylphenol
CID 19960430
3-fluoro-2-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]aniline
CID 102746979
2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline
CID 63331973
3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]pyridin-2-amine
CID 10356638

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline?
The IUPAC name of 2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline (CID 63331805) is 2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline.
What is the SMILES notation for 2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline?
The canonical SMILES for 2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline is CC(C)(C)c1ccccc1OCc1c(N)cccc1F.
What is the InChIKey of 2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline?
The InChIKey is MDSARKZRSDYTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO/c1-17(2,3)13-7-4-5-10-16(13)20-11-12-14(18)8-6-9-15(12)19/h4-10H,11,19H2,1-3H3.
What are the key properties of 2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline?
2-[(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 2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline is sourced from PubChem (CID 63331805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).