5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline

C16H17BrFNO — CID 66111747

IUPAC5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline
SMILESCC(C)(C)c1cccc(Oc2cc(F)c(Br)cc2N)c1
InChIInChI=1S/C16H17BrFNO/c1-16(2,3)10-5-4-6-11(7-10)20-15-9-13(18)12(17)8-14(15)19/h4-9H,19H2,1-3H3
InChIKeyKVTDRKDVZLXPOT-UHFFFAOYSA-N
MW338.22 g/mol
LogP5.26
Rot. Bonds2

About 5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline

5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline (PubChem CID 66111747) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline.

Molecular Properties

Compound Name5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline
PubChem CID66111747
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline
SMILESCC(C)(C)c1cccc(Oc2cc(F)c(Br)cc2N)c1
InChIInChI=1S/C16H17BrFNO/c1-16(2,3)10-5-4-6-11(7-10)20-15-9-13(18)12(17)8-14(15)19/h4-9H,19H2,1-3H3
InChIKeyKVTDRKDVZLXPOT-UHFFFAOYSA-N
XLogP5.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.22
LogP ≤ 55.26
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-(3-tert-butylphenoxy)-5-chloroaniline
CID 26189308
2-(3-tert-butylphenoxy)-4-methylaniline
CID 26189582
5-bromo-2-[(5-tert-butyl-2-pyridinyl)oxy]-4-fluoroaniline
CID 107875013
4-fluoro-5-iodo-2-[3-(trifluoromethyl)phenoxy]aniline
CID 66100551
5-bromo-2-(4-ethoxyphenoxy)-4-fluoroaniline
CID 66111157
5-bromo-2-(2-tert-butyl-5-methylphenoxy)-4-fluoroaniline
CID 66111165
5-bromo-2-(2-bromophenoxy)-4-fluoroaniline
CID 66112531
5-bromo-2-(3-bromo-5-fluorophenoxy)-4-fluoroaniline
CID 81322372
5-bromo-2-(2,4-difluorophenoxy)-4-fluoroaniline
CID 66110764
2-(3-bromophenoxy)-5-fluoro-4-methoxyaniline
CID 63599508
3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide
CID 82787330
5-bromo-2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluoroaniline
CID 103483732

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline?
The IUPAC name of 5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline (CID 66111747) is 5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline.
What is the SMILES notation for 5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline?
The canonical SMILES for 5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline is CC(C)(C)c1cccc(Oc2cc(F)c(Br)cc2N)c1.
What is the InChIKey of 5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline?
The InChIKey is KVTDRKDVZLXPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-16(2,3)10-5-4-6-11(7-10)20-15-9-13(18)12(17)8-14(15)19/h4-9H,19H2,1-3H3.
What are the key properties of 5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline?
5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline has a molecular weight of 338.22 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-tert-butylphenoxy)-4-fluoroaniline is sourced from PubChem (CID 66111747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).