3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide

C12H14F3IN2O — CID 119432359

IUPAC3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide
SMILESCNCCCNC(=O)c1cc(I)cc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3IN2O/c1-17-3-2-4-18-11(19)8-5-9(12(13,14)15)7-10(16)6-8/h5-7,17H,2-4H2,1H3,(H,18,19)
InChIKeyIIZYSBMOABXOFD-UHFFFAOYSA-N
MW386.16 g/mol
LogP2.65
Rot. Bonds5

About 3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide

3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide (PubChem CID 119432359) has the molecular formula C12H14F3IN2O and a molecular weight of 386.16 g/mol. Its IUPAC name is 3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide
PubChem CID119432359
Molecular FormulaC12H14F3IN2O
Molecular Weight386.16 g/mol
Exact Mass386.01
IUPAC Name3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide
SMILESCNCCCNC(=O)c1cc(I)cc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3IN2O/c1-17-3-2-4-18-11(19)8-5-9(12(13,14)15)7-10(16)6-8/h5-7,17H,2-4H2,1H3,(H,18,19)
InChIKeyIIZYSBMOABXOFD-UHFFFAOYSA-N
XLogP2.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.16
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-3-iodo-5-(trifluoromethyl)benzamide
CID 119384158
3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119177398
N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide
CID 132941155
3,5-difluoro-N-[3-(methylamino)propyl]benzamide
CID 43600831
3-methyl-N-propyl-5-(trifluoromethyl)benzamide
CID 71119889
3-fluoro-N-hexadecyl-5-(trifluoromethyl)benzamide
CID 91731345
2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone
CID 130132483
3-iodo-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 86886749
N-[3-(methylamino)propyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62115395
3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119512777
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
N-[3-[(6-chloro-3-pyridinyl)amino]propyl]-3-methyl-5-(trifluoromethyl)benzamide
CID 88988711

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide (CID 119432359) is 3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide is CNCCCNC(=O)c1cc(I)cc(C(F)(F)F)c1.
What is the InChIKey of 3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide?
The InChIKey is IIZYSBMOABXOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3IN2O/c1-17-3-2-4-18-11(19)8-5-9(12(13,14)15)7-10(16)6-8/h5-7,17H,2-4H2,1H3,(H,18,19).
What are the key properties of 3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide?
3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide has a molecular weight of 386.16 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 119432359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).