3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide

C12H15BrF3N3 — CID 82799642

IUPAC3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC(F)(F)F)C(C)C)c(Br)c1
InChIInChI=1S/C12H15BrF3N3/c1-7(2)19(6-12(14,15)16)10-4-3-8(11(17)18)5-9(10)13/h3-5,7H,6H2,1-2H3,(H3,17,18)
InChIKeyLSKACWSTGMSSHR-UHFFFAOYSA-N
MW338.17 g/mol
LogP3.51
Rot. Bonds4

About 3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide

3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide (PubChem CID 82799642) has the molecular formula C12H15BrF3N3 and a molecular weight of 338.17 g/mol. Its IUPAC name is 3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
PubChem CID82799642
Molecular FormulaC12H15BrF3N3
Molecular Weight338.17 g/mol
Exact Mass337.04
IUPAC Name3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC(F)(F)F)C(C)C)c(Br)c1
InChIInChI=1S/C12H15BrF3N3/c1-7(2)19(6-12(14,15)16)10-4-3-8(11(17)18)5-9(10)13/h3-5,7H,6H2,1-2H3,(H3,17,18)
InChIKeyLSKACWSTGMSSHR-UHFFFAOYSA-N
XLogP3.51
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
CID 82800268
3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide
CID 82798993
4-[ethyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarboximidamide
CID 55011485
3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 55008708
4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide
CID 43658301
4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide
CID 82799955
3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide
CID 82798791
3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 82799105
3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
CID 82799214
3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
CID 82787154
3-bromo-4-(3,3,3-trifluoropropoxy)benzenecarboximidamide
CID 82955098
4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide
CID 60929832

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The IUPAC name of 3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide (CID 82799642) is 3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CC(F)(F)F)C(C)C)c(Br)c1.
What is the InChIKey of 3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The InChIKey is LSKACWSTGMSSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3/c1-7(2)19(6-12(14,15)16)10-4-3-8(11(17)18)5-9(10)13/h3-5,7H,6H2,1-2H3,(H3,17,18).
What are the key properties of 3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide has a molecular weight of 338.17 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 82799642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).