3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide

C11H12ClF3N2O — CID 113326593

IUPAC3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide
SMILESNc1cc(Cl)cc(C(=O)NCCCC(F)(F)F)c1
InChIInChI=1S/C11H12ClF3N2O/c12-8-4-7(5-9(16)6-8)10(18)17-3-1-2-11(13,14)15/h4-6H,1-3,16H2,(H,17,18)
InChIKeyPTTNEERUEAHXGZ-UHFFFAOYSA-N
MW280.68 g/mol
LogP2.99
Rot. Bonds4

About 3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide

3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide (PubChem CID 113326593) has the molecular formula C11H12ClF3N2O and a molecular weight of 280.68 g/mol. Its IUPAC name is 3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide
PubChem CID113326593
Molecular FormulaC11H12ClF3N2O
Molecular Weight280.68 g/mol
Exact Mass280.06
IUPAC Name3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide
SMILESNc1cc(Cl)cc(C(=O)NCCCC(F)(F)F)c1
InChIInChI=1S/C11H12ClF3N2O/c12-8-4-7(5-9(16)6-8)10(18)17-3-1-2-11(13,14)15/h4-6H,1-3,16H2,(H,17,18)
InChIKeyPTTNEERUEAHXGZ-UHFFFAOYSA-N
XLogP2.99
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.68
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-chloro-N-(5-hydroxypentyl)benzamide
CID 107316243
3-amino-5-chloro-N-(5-methoxypentyl)benzamide
CID 114129389
3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 113326613
3-amino-N-(5,5,5-trifluoropentyl)benzamide
CID 113326624
4-amino-3-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 115519387
3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 114171675
5-amino-2-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 115514902
4-hydrazinyl-N-(4,4,4-trifluorobutyl)benzamide
CID 115522193
3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 113228248
3-amino-5-chloro-N-(2-methoxy-2-methylpropyl)benzamide
CID 113449800
4-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 79039211
3,5-dichloro-N-propylbenzamide
CID 2767298

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide?
The IUPAC name of 3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide (CID 113326593) is 3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide.
What is the SMILES notation for 3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide?
The canonical SMILES for 3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide is Nc1cc(Cl)cc(C(=O)NCCCC(F)(F)F)c1.
What is the InChIKey of 3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide?
The InChIKey is PTTNEERUEAHXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O/c12-8-4-7(5-9(16)6-8)10(18)17-3-1-2-11(13,14)15/h4-6H,1-3,16H2,(H,17,18).
What are the key properties of 3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide?
3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide has a molecular weight of 280.68 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide is sourced from PubChem (CID 113326593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).