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

C11H12ClF3N2O — CID 113326613

IUPAC3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide
SMILESNc1cc(C(=O)NCCCC(F)(F)F)ccc1Cl
InChIInChI=1S/C11H12ClF3N2O/c12-8-3-2-7(6-9(8)16)10(18)17-5-1-4-11(13,14)15/h2-3,6H,1,4-5,16H2,(H,17,18)
InChIKeyFJBUHHCTMDHBDO-UHFFFAOYSA-N
MW280.68 g/mol
LogP2.99
Rot. Bonds4

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

3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide (PubChem CID 113326613) has the molecular formula C11H12ClF3N2O and a molecular weight of 280.68 g/mol. Its IUPAC name is 3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide
PubChem CID113326613
Molecular FormulaC11H12ClF3N2O
Molecular Weight280.68 g/mol
Exact Mass280.06
IUPAC Name3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide
SMILESNc1cc(C(=O)NCCCC(F)(F)F)ccc1Cl
InChIInChI=1S/C11H12ClF3N2O/c12-8-3-2-7(6-9(8)16)10(18)17-5-1-4-11(13,14)15/h2-3,6H,1,4-5,16H2,(H,17,18)
InChIKeyFJBUHHCTMDHBDO-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

4-amino-3-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 115519387
2-chloro-5-(4,4,4-trifluorobutylcarbamoyl)benzenesulfonyl chloride
CID 115522582
4-(3-aminoprop-1-ynyl)-3-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 115521801
3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 113326593
5-amino-2-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 115514902
4-hydrazinyl-N-(4,4,4-trifluorobutyl)benzamide
CID 115522193
3-amino-4-chloro-N-[4-(diethylamino)butyl]benzamide
CID 82546388
4-bromo-3-hydroxy-N-(4,4,4-trifluorobutyl)benzamide
CID 103873578
3-hydroxy-4-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 104629259
3-amino-N-(5,5,5-trifluoropentyl)benzamide
CID 113326624
4-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 79039211
4-amino-N-butyl-3-chlorobenzamide
CID 59763688

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide?
The IUPAC name of 3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide (CID 113326613) is 3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide.
What is the SMILES notation for 3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide?
The canonical SMILES for 3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide is Nc1cc(C(=O)NCCCC(F)(F)F)ccc1Cl.
What is the InChIKey of 3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide?
The InChIKey is FJBUHHCTMDHBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O/c12-8-3-2-7(6-9(8)16)10(18)17-5-1-4-11(13,14)15/h2-3,6H,1,4-5,16H2,(H,17,18).
What are the key properties of 3-amino-4-chloro-N-(4,4,4-trifluorobutyl)benzamide?
3-amino-4-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-4-chloro-N-(4,4,4-trifluorobutyl)benzamide is sourced from PubChem (CID 113326613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).