2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline

C16H14BrClFNO — CID 107610536

IUPAC2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccccc1CNc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C16H14BrClFNO/c1-2-7-21-15-6-4-3-5-11(15)10-20-16-13(17)8-12(19)9-14(16)18/h2-6,8-9,20H,1,7,10H2
InChIKeyCJTHEYIATLZVRW-UHFFFAOYSA-N
MW370.65 g/mol
LogP5.42
Rot. Bonds6

About 2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline

2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline (PubChem CID 107610536) has the molecular formula C16H14BrClFNO and a molecular weight of 370.65 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
PubChem CID107610536
Molecular FormulaC16H14BrClFNO
Molecular Weight370.65 g/mol
Exact Mass368.99
IUPAC Name2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccccc1CNc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C16H14BrClFNO/c1-2-7-21-15-6-4-3-5-11(15)10-20-16-13(17)8-12(19)9-14(16)18/h2-6,8-9,20H,1,7,10H2
InChIKeyCJTHEYIATLZVRW-UHFFFAOYSA-N
XLogP5.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.65
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 65467216
2-bromo-5-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 107633184
2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 103477909
2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol
CID 107610553
2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 81263289
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
CID 60962267
N-[(2-bromophenyl)methyl]-2,6-dichloro-4-fluoroaniline
CID 83076808
2-chloro-N-[(2-ethoxyphenyl)methyl]-4,6-difluoroaniline
CID 83082100
2-bromo-6-chloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107610595
2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 107610150
2-bromo-6-chloro-4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 107610276
N-[(2,5-difluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
CID 63379238

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The IUPAC name of 2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline (CID 107610536) is 2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The canonical SMILES for 2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline is C=CCOc1ccccc1CNc1c(Cl)cc(F)cc1Br.
What is the InChIKey of 2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The InChIKey is CJTHEYIATLZVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFNO/c1-2-7-21-15-6-4-3-5-11(15)10-20-16-13(17)8-12(19)9-14(16)18/h2-6,8-9,20H,1,7,10H2.
What are the key properties of 2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline has a molecular weight of 370.65 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline is sourced from PubChem (CID 107610536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).