3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline

C16H17BrFNO — CID 104776000

IUPAC3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
SMILESCC(C)Oc1ccccc1CNc1ccc(F)c(Br)c1
InChIInChI=1S/C16H17BrFNO/c1-11(2)20-16-6-4-3-5-12(16)10-19-13-7-8-15(18)14(17)9-13/h3-9,11,19H,10H2,1-2H3
InChIKeyBIQVLHQBHIGCAA-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.99
Rot. Bonds5

About 3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline

3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline (PubChem CID 104776000) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
PubChem CID104776000
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
SMILESCC(C)Oc1ccccc1CNc1ccc(F)c(Br)c1
InChIInChI=1S/C16H17BrFNO/c1-11(2)20-16-6-4-3-5-12(16)10-19-13-7-8-15(18)14(17)9-13/h3-9,11,19H,10H2,1-2H3
InChIKeyBIQVLHQBHIGCAA-UHFFFAOYSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dimethyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 39369011
2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 104775999
3-bromo-4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]aniline
CID 104775708
2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43773543
3-propan-2-yl-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43768953
N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
CID 43727167
N-[(2-propan-2-yloxyphenyl)methyl]-4-propylaniline
CID 43769045
N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline
CID 43380507
4-N-[(2,5-difluorophenyl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83005121
4-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]-2,5-difluoroaniline
CID 107609590
2-chloro-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43773952
3-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43785388

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline (CID 104776000) is 3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline is CC(C)Oc1ccccc1CNc1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
The InChIKey is BIQVLHQBHIGCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-11(2)20-16-6-4-3-5-12(16)10-19-13-7-8-15(18)14(17)9-13/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline has a molecular weight of 338.22 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline is sourced from PubChem (CID 104776000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).