N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline

C17H19BrFNO — CID 63477988

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline
SMILESCCC(C)Oc1cccc(NCc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H19BrFNO/c1-3-12(2)21-16-6-4-5-15(10-16)20-11-13-7-8-14(18)9-17(13)19/h4-10,12,20H,3,11H2,1-2H3
InChIKeyOPESNQYTGXZFSP-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.38
Rot. Bonds6

About N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline

N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline (PubChem CID 63477988) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline
PubChem CID63477988
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline
SMILESCCC(C)Oc1cccc(NCc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H19BrFNO/c1-3-12(2)21-16-6-4-5-15(10-16)20-11-13-7-8-14(18)9-17(13)19/h4-10,12,20H,3,11H2,1-2H3
InChIKeyOPESNQYTGXZFSP-UHFFFAOYSA-N
XLogP5.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.25
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline
CID 114842274
N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline
CID 66160759
3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline
CID 63478157
3-[(4-bromo-2-fluorophenyl)methylamino]-N-ethylbenzamide
CID 43231490
3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline
CID 54802725
2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol
CID 115951671
2-(3-butan-2-yloxyanilino)ethanol
CID 62328235
3-(3-butan-2-yloxyanilino)-2,2-dimethylpropanoic acid
CID 79624884
3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline
CID 64554822
1-(3-butan-2-yloxyanilino)-2-methylbutan-2-ol
CID 114493050
3-butan-2-yloxy-N-[2-(2-methylphenyl)ethyl]aniline
CID 54803067
3-butan-2-yloxy-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62749146

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline (CID 63477988) is N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline is CCC(C)Oc1cccc(NCc2ccc(Br)cc2F)c1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline?
The InChIKey is OPESNQYTGXZFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-3-12(2)21-16-6-4-5-15(10-16)20-11-13-7-8-14(18)9-17(13)19/h4-10,12,20H,3,11H2,1-2H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline?
N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline has a molecular weight of 352.25 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline is sourced from PubChem (CID 63477988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).