3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline

C15H13F4NO — CID 83058996

IUPAC3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
SMILESCOc1cc(C(C)Nc2cc(F)c(F)c(F)c2)ccc1F
InChIInChI=1S/C15H13F4NO/c1-8(9-3-4-11(16)14(5-9)21-2)20-10-6-12(17)15(19)13(18)7-10/h3-8,20H,1-2H3
InChIKeyBAAXYTYKBYHGTC-UHFFFAOYSA-N
MW299.27 g/mol
LogP4.42
Rot. Bonds4

About 3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline

3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline (PubChem CID 83058996) has the molecular formula C15H13F4NO and a molecular weight of 299.27 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
PubChem CID83058996
Molecular FormulaC15H13F4NO
Molecular Weight299.27 g/mol
Exact Mass299.09
IUPAC Name3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
SMILESCOc1cc(C(C)Nc2cc(F)c(F)c(F)c2)ccc1F
InChIInChI=1S/C15H13F4NO/c1-8(9-3-4-11(16)14(5-9)21-2)20-10-6-12(17)15(19)13(18)7-10/h3-8,20H,1-2H3
InChIKeyBAAXYTYKBYHGTC-UHFFFAOYSA-N
XLogP4.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114838632
N-[1-(4-chlorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114837677
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-propylaniline
CID 83059340
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-methoxy-4-methylaniline
CID 83058583
N-[1-(3-chlorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114838027
2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile
CID 83060054
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-methoxypyridin-3-amine
CID 83075504
1-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 82994461
3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine
CID 115894721
2-bromo-4,6-difluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83059918
2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83075597
4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline
CID 107632142

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline?
The IUPAC name of 3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline (CID 83058996) is 3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline.
What is the SMILES notation for 3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline?
The canonical SMILES for 3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline is COc1cc(C(C)Nc2cc(F)c(F)c(F)c2)ccc1F.
What is the InChIKey of 3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline?
The InChIKey is BAAXYTYKBYHGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4NO/c1-8(9-3-4-11(16)14(5-9)21-2)20-10-6-12(17)15(19)13(18)7-10/h3-8,20H,1-2H3.
What are the key properties of 3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline?
3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline has a molecular weight of 299.27 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline is sourced from PubChem (CID 83058996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).