5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline

C16H16BrF2NO — CID 102853216

IUPAC5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline
SMILESCC(C)Oc1cccc(CNc2cc(Br)c(F)cc2F)c1
InChIInChI=1S/C16H16BrF2NO/c1-10(2)21-12-5-3-4-11(6-12)9-20-16-7-13(17)14(18)8-15(16)19/h3-8,10,20H,9H2,1-2H3
InChIKeyGEDSHAZCEHBQPN-UHFFFAOYSA-N
MW356.21 g/mol
LogP5.13
Rot. Bonds5

About 5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline

5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline (PubChem CID 102853216) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is 5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline
PubChem CID102853216
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline
SMILESCC(C)Oc1cccc(CNc2cc(Br)c(F)cc2F)c1
InChIInChI=1S/C16H16BrF2NO/c1-10(2)21-12-5-3-4-11(6-12)9-20-16-7-13(17)14(18)8-15(16)19/h3-8,10,20H,9H2,1-2H3
InChIKeyGEDSHAZCEHBQPN-UHFFFAOYSA-N
XLogP5.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.21
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 63446018
3-bromo-2-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 107630013
2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 82761435
2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 107609882
5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 102853055
2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid
CID 61210168
2-methoxy-4-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 61211307
4-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 54796749
1-phenyl-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
CID 39357787
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol
CID 107686072
2-fluoro-N-[(3-methoxyphenyl)methyl]-5-methylaniline
CID 28879448

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline?
The IUPAC name of 5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline (CID 102853216) is 5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline.
What is the SMILES notation for 5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline?
The canonical SMILES for 5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline is CC(C)Oc1cccc(CNc2cc(Br)c(F)cc2F)c1.
What is the InChIKey of 5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline?
The InChIKey is GEDSHAZCEHBQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-10(2)21-12-5-3-4-11(6-12)9-20-16-7-13(17)14(18)8-15(16)19/h3-8,10,20H,9H2,1-2H3.
What are the key properties of 5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline?
5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline has a molecular weight of 356.21 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline is sourced from PubChem (CID 102853216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).