4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline

C14H11F3IN — CID 28878737

IUPAC4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1cccc(CNc2ccc(I)cc2)c1
InChIInChI=1S/C14H11F3IN/c15-14(16,17)11-3-1-2-10(8-11)9-19-13-6-4-12(18)5-7-13/h1-8,19H,9H2
InChIKeyXTTOKXWUPXQGQZ-UHFFFAOYSA-N
MW377.15 g/mol
LogP4.92
Rot. Bonds3

About 4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline

4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 28878737) has the molecular formula C14H11F3IN and a molecular weight of 377.15 g/mol. Its IUPAC name is 4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID28878737
Molecular FormulaC14H11F3IN
Molecular Weight377.15 g/mol
Exact Mass376.99
IUPAC Name4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1cccc(CNc2ccc(I)cc2)c1
InChIInChI=1S/C14H11F3IN/c15-14(16,17)11-3-1-2-10(8-11)9-19-13-6-4-12(18)5-7-13/h1-8,19H,9H2
InChIKeyXTTOKXWUPXQGQZ-UHFFFAOYSA-N
XLogP4.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.15
LogP ≤ 54.92
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

N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
4-(chloromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 65025403
4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 44819185
2-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 43436206
3-chloro-5-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 107363874
5-bromo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 63871875
4-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 107620989
2-iodo-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 66093731
3-[(4-iodoanilino)methyl]benzonitrile
CID 28878768
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28521330
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;molecular hydrogen
CID 145483676

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline (CID 28878737) is 4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline is FC(F)(F)c1cccc(CNc2ccc(I)cc2)c1.
What is the InChIKey of 4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is XTTOKXWUPXQGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3IN/c15-14(16,17)11-3-1-2-10(8-11)9-19-13-6-4-12(18)5-7-13/h1-8,19H,9H2.
What are the key properties of 4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline?
4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 377.15 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[[3-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 28878737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).