4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride

C12H16ClF3N2O — CID 119322430

IUPAC4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride
SMILESCl.NCc1ccc(C(=O)NCCCC(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O.ClH/c13-12(14,15)6-1-7-17-11(18)10-4-2-9(8-16)3-5-10;/h2-5H,1,6-8,16H2,(H,17,18);1H
InChIKeyIIWMTUJZCBNQDV-UHFFFAOYSA-N
MW296.72 g/mol
LogP2.64
Rot. Bonds5

About 4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride

4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride (PubChem CID 119322430) has the molecular formula C12H16ClF3N2O and a molecular weight of 296.72 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride
PubChem CID119322430
Molecular FormulaC12H16ClF3N2O
Molecular Weight296.72 g/mol
Exact Mass296.09
IUPAC Name4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride
SMILESCl.NCc1ccc(C(=O)NCCCC(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O.ClH/c13-12(14,15)6-1-7-17-11(18)10-4-2-9(8-16)3-5-10;/h2-5H,1,6-8,16H2,(H,17,18);1H
InChIKeyIIWMTUJZCBNQDV-UHFFFAOYSA-N
XLogP2.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide
CID 82097400
4-hydrazinyl-N-(4,4,4-trifluorobutyl)benzamide
CID 115522193
4-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 79039211
4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide
CID 115521811
4-(aminomethyl)-N-[3-(2,2-dimethylpropanoylamino)propyl]benzamide
CID 82097324
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide
CID 115519806
4-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride
CID 115519611
2-[4-(aminomethyl)phenyl]-N-(3,3,3-trifluoropropyl)acetamide
CID 63591393
4-(aminomethyl)-N-(3-cyanopropyl)benzamide
CID 62667032
4-[(E)-N'-hydroxycarbamimidoyl]-N-(5,5,5-trifluoropentyl)benzamide
CID 115521654
3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 113326613

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride (CID 119322430) is 4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride is Cl.NCc1ccc(C(=O)NCCCC(F)(F)F)cc1.
What is the InChIKey of 4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride?
The InChIKey is IIWMTUJZCBNQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O.ClH/c13-12(14,15)6-1-7-17-11(18)10-4-2-9(8-16)3-5-10;/h2-5H,1,6-8,16H2,(H,17,18);1H.
What are the key properties of 4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride?
4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride has a molecular weight of 296.72 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride is sourced from PubChem (CID 119322430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).