4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline

C15H12F4IN — CID 79758863

IUPAC4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
SMILESCC(Nc1ccc(F)cc1I)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F4IN/c1-9(21-14-6-5-12(16)8-13(14)20)10-3-2-4-11(7-10)15(17,18)19/h2-9,21H,1H3
InChIKeyAZVXVKYMGZJEQQ-UHFFFAOYSA-N
MW409.16 g/mol
LogP5.62
Rot. Bonds3

About 4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline

4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline (PubChem CID 79758863) has the molecular formula C15H12F4IN and a molecular weight of 409.16 g/mol. Its IUPAC name is 4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
PubChem CID79758863
Molecular FormulaC15H12F4IN
Molecular Weight409.16 g/mol
Exact Mass409.00
IUPAC Name4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
SMILESCC(Nc1ccc(F)cc1I)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F4IN/c1-9(21-14-6-5-12(16)8-13(14)20)10-3-2-4-11(7-10)15(17,18)19/h2-9,21H,1H3
InChIKeyAZVXVKYMGZJEQQ-UHFFFAOYSA-N
XLogP5.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.16
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 43107244
2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 43119400
2-bromo-5-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 107633051
4-chloro-N-[1-(3-fluorophenyl)ethyl]-2-iodoaniline
CID 107632466
N-[1-(3-fluorophenyl)ethyl]-2-methyl-5-(trifluoromethyl)aniline
CID 66479729
5-chloro-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 43094249
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 124574091
4-bromo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 43110480
2-[1-(4-fluoro-2-iodoanilino)ethyl]phenol
CID 79769055
N-[1-(3-fluorophenyl)ethyl]-3-iodo-2-methylaniline
CID 114256809
4-[1-(4-fluoro-2-iodoanilino)ethyl]-2-methoxyphenol
CID 79768643
4-fluoro-N-[1-(3-fluorophenyl)propyl]-2-iodoaniline
CID 114871694

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
The IUPAC name of 4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline (CID 79758863) is 4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline.
What is the SMILES notation for 4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
The canonical SMILES for 4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline is CC(Nc1ccc(F)cc1I)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
The InChIKey is AZVXVKYMGZJEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4IN/c1-9(21-14-6-5-12(16)8-13(14)20)10-3-2-4-11(7-10)15(17,18)19/h2-9,21H,1H3.
What are the key properties of 4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline has a molecular weight of 409.16 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-iodo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline is sourced from PubChem (CID 79758863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).