4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline

C14H11F4NO — CID 105022434

IUPAC4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline
SMILESCOc1cc(NCc2cc(F)c(F)cc2F)ccc1F
InChIInChI=1S/C14H11F4NO/c1-20-14-5-9(2-3-10(14)15)19-7-8-4-12(17)13(18)6-11(8)16/h2-6,19H,7H2,1H3
InChIKeyJGQSHWWXNDYHEY-UHFFFAOYSA-N
MW285.24 g/mol
LogP3.86
Rot. Bonds4

About 4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline

4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline (PubChem CID 105022434) has the molecular formula C14H11F4NO and a molecular weight of 285.24 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline
PubChem CID105022434
Molecular FormulaC14H11F4NO
Molecular Weight285.24 g/mol
Exact Mass285.08
IUPAC Name4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline
SMILESCOc1cc(NCc2cc(F)c(F)cc2F)ccc1F
InChIInChI=1S/C14H11F4NO/c1-20-14-5-9(2-3-10(14)15)19-7-8-4-12(17)13(18)6-11(8)16/h2-6,19H,7H2,1H3
InChIKeyJGQSHWWXNDYHEY-UHFFFAOYSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 53.86
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

N-[(2-bromo-3-fluorophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114839488
4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 114838877
N'-(4-fluoro-3-methoxyphenyl)ethane-1,2-diamine
CID 114839038
N-ethyl-4-fluoro-3-methoxyaniline;hydrochloride
CID 67609576
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 43410818
4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
CID 114839278
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxyaniline
CID 82858279
3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791484
4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline
CID 114842580
4-fluoro-N-(1H-indol-3-ylmethyl)-3-methoxyaniline
CID 114838759
N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838318
N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380671

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline?
The IUPAC name of 4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline (CID 105022434) is 4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline.
What is the SMILES notation for 4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline?
The canonical SMILES for 4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline is COc1cc(NCc2cc(F)c(F)cc2F)ccc1F.
What is the InChIKey of 4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline?
The InChIKey is JGQSHWWXNDYHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4NO/c1-20-14-5-9(2-3-10(14)15)19-7-8-4-12(17)13(18)6-11(8)16/h2-6,19H,7H2,1H3.
What are the key properties of 4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline?
4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline has a molecular weight of 285.24 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline is sourced from PubChem (CID 105022434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).