[2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine

C8H6BrF3IN — CID 171019851

IUPAC[2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine
SMILESNCc1cc(C(F)(F)F)c(I)cc1Br
InChIInChI=1S/C8H6BrF3IN/c9-6-2-7(13)5(8(10,11)12)1-4(6)3-14/h1-2H,3,14H2
InChIKeyDENKCPPSSOLFCK-UHFFFAOYSA-N
MW379.95 g/mol
LogP3.53
Rot. Bonds1

About [2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine

[2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine (PubChem CID 171019851) has the molecular formula C8H6BrF3IN and a molecular weight of 379.95 g/mol. Its IUPAC name is [2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine
PubChem CID171019851
Molecular FormulaC8H6BrF3IN
Molecular Weight379.95 g/mol
Exact Mass378.87
IUPAC Name[2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine
SMILESNCc1cc(C(F)(F)F)c(I)cc1Br
InChIInChI=1S/C8H6BrF3IN/c9-6-2-7(13)5(8(10,11)12)1-4(6)3-14/h1-2H,3,14H2
InChIKeyDENKCPPSSOLFCK-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

[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]methanamine
CID 171014019
(2-bromo-4-fluoro-5-iodophenyl)methanamine
CID 171018227
[4-iodo-3-(trifluoromethyl)phenyl]methanamine
CID 53414331
[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]methanamine
CID 171011832
1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene
CID 134638408
[5-iodo-4-(trifluoromethyl)-2-pyridinyl]methanamine
CID 130849064
[4-iodo-2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 127262587
[6-bromo-2-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]methanamine
CID 130070024
4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
CID 171019220
5-bromo-4-iodo-2-(trifluoromethyl)aniline
CID 130730619
[2,4-dichloro-5-(trifluoromethyl)phenyl]methanamine
CID 171014545
(4-bromo-2-iodo-5-methylphenyl)methanamine
CID 171018926

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine (CID 171019851) is [2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine is NCc1cc(C(F)(F)F)c(I)cc1Br.
What is the InChIKey of [2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine?
The InChIKey is DENKCPPSSOLFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3IN/c9-6-2-7(13)5(8(10,11)12)1-4(6)3-14/h1-2H,3,14H2.
What are the key properties of [2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine?
[2-bromo-4-iodo-5-(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 [2-bromo-4-iodo-5-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 171019851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).