[6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine

C8H6BrF3IN — CID 171019356

IUPAC[6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine
SMILESNCc1c(Br)ccc(I)c1C(F)(F)F
InChIInChI=1S/C8H6BrF3IN/c9-5-1-2-6(13)7(4(5)3-14)8(10,11)12/h1-2H,3,14H2
InChIKeyNRRACGIRRJGNKO-UHFFFAOYSA-N
MW379.95 g/mol
LogP3.53
Rot. Bonds1

About [6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine

[6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine (PubChem CID 171019356) has the molecular formula C8H6BrF3IN and a molecular weight of 379.95 g/mol. Its IUPAC name is [6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine
PubChem CID171019356
Molecular FormulaC8H6BrF3IN
Molecular Weight379.95 g/mol
Exact Mass378.87
IUPAC Name[6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine
SMILESNCc1c(Br)ccc(I)c1C(F)(F)F
InChIInChI=1S/C8H6BrF3IN/c9-5-1-2-6(13)7(4(5)3-14)8(10,11)12/h1-2H,3,14H2
InChIKeyNRRACGIRRJGNKO-UHFFFAOYSA-N
XLogP3.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.95
LogP ≤ 53.53
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

(6-bromo-2-fluoro-3-iodophenyl)methanamine
CID 171018361
1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene
CID 166637898
3-bromo-4-iodo-2-(trifluoromethyl)aniline
CID 130699155
4-bromo-3-iodo-2-(trifluoromethyl)aniline
CID 118828640
6-(aminomethyl)-3-bromo-2-(trifluoromethyl)aniline
CID 119012273
[2-bromo-6-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 119018838
2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene
CID 171002696
3-(aminomethyl)-6-bromo-2-(trifluoromethyl)aniline
CID 130775202
4-iodo-2,3-bis(trifluoromethyl)aniline
CID 119023221
4-bromo-3-(chloromethyl)-2-(trifluoromethyl)aniline
CID 131070740
(2-bromo-3-fluoro-6-iodophenyl)methanamine
CID 171018100
2-bromo-4-iodo-3-(trifluoromethyl)benzamide
CID 171002470

Frequently Asked Questions

What is the IUPAC name of [6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine (CID 171019356) is [6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine is NCc1c(Br)ccc(I)c1C(F)(F)F.
What is the InChIKey of [6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is NRRACGIRRJGNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3IN/c9-5-1-2-6(13)7(4(5)3-14)8(10,11)12/h1-2H,3,14H2.
What are the key properties of [6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine?
[6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 379.95 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 171019356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).