N-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine

C16H15F3IN — CID 115853842

IUPACN-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCNC(c1ccc(I)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H15F3IN/c1-2-21-15(11-7-9-12(20)10-8-11)13-5-3-4-6-14(13)16(17,18)19/h3-10,15,21H,2H2,1H3
InChIKeyMAVLGNORYRJDAK-UHFFFAOYSA-N
MW405.20 g/mol
LogP5.01
Rot. Bonds4

About N-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine

N-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 115853842) has the molecular formula C16H15F3IN and a molecular weight of 405.20 g/mol. Its IUPAC name is N-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID115853842
Molecular FormulaC16H15F3IN
Molecular Weight405.20 g/mol
Exact Mass405.02
IUPAC NameN-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCNC(c1ccc(I)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H15F3IN/c1-2-21-15(11-7-9-12(20)10-8-11)13-5-3-4-6-14(13)16(17,18)19/h3-10,15,21H,2H2,1H3
InChIKeyMAVLGNORYRJDAK-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.20
LogP ≤ 55.01
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-[pyridin-4-yl-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 62802970
N-[(6-methyl-3-pyridinyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 115854580
N-[(2-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 62790911
N-[(4-fluorophenyl)-(2-iodophenyl)methyl]ethanamine
CID 43488835
N-[(2,3-difluoro-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine
CID 107515352
N-ethyl-2-[2-(trifluoromethyl)phenyl]pentan-3-amine
CID 63561717
N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine
CID 81473949
N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80536090
N-[(1-methylpyrazol-3-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 65200285
N-ethyl-2-methoxy-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 55120507
N-[1-(4-iodophenyl)ethyl]-2-(trifluoromethyl)aniline
CID 43758444
N-ethyl-2-ethylsulfanyl-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 65128216

Frequently Asked Questions

What is the IUPAC name of N-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine (CID 115853842) is N-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine is CCNC(c1ccc(I)cc1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is MAVLGNORYRJDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3IN/c1-2-21-15(11-7-9-12(20)10-8-11)13-5-3-4-6-14(13)16(17,18)19/h3-10,15,21H,2H2,1H3.
What are the key properties of N-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine?
N-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 405.20 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 115853842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).