N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide

C19H28Cl3N2O+ — CID 2247149

IUPACN-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N[C@H]([NH+]2CCCCCC2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H27Cl3N2O/c1-18(2,3)15-10-8-14(9-11-15)16(25)23-17(19(20,21)22)24-12-6-4-5-7-13-24/h8-11,17H,4-7,12-13H2,1-3H3,(H,23,25)/p+1/t17-/m1/s1
InChIKeyVVCFQNPIHDNFSB-QGZVFWFLSA-O
MW406.81 g/mol
LogP3.87
Rot. Bonds3

About N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide

N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide (PubChem CID 2247149) has the molecular formula C19H28Cl3N2O+ and a molecular weight of 406.81 g/mol. Its IUPAC name is N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide
PubChem CID2247149
Molecular FormulaC19H28Cl3N2O+
Molecular Weight406.81 g/mol
Exact Mass405.13
IUPAC NameN-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N[C@H]([NH+]2CCCCCC2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C19H27Cl3N2O/c1-18(2,3)15-10-8-14(9-11-15)16(25)23-17(19(20,21)22)24-12-6-4-5-7-13-24/h8-11,17H,4-7,12-13H2,1-3H3,(H,23,25)/p+1/t17-/m1/s1
InChIKeyVVCFQNPIHDNFSB-QGZVFWFLSA-O
XLogP3.87
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.81
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 6947372
4-bromo-N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)benzamide
CID 5103173
N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide
CID 6966993
(2S)-4-(4-tert-butylphenyl)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 6919368
4-tert-butyl-N-[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2094670
N-[(2R)-1-(azetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 9115909
4-tert-butyl-N-[(1R)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1101251
4-tert-butyl-N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9208945
4-tert-butyl-N-heptan-4-ylbenzamide
CID 138525805
3-[(4-tert-butylbenzoyl)amino]butanoic acid
CID 18370033
4-tert-butyl-N-(2-methylphenyl)benzamide
CID 139185103
4-tert-butyl-N-[(2R)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 8670100

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide?
The IUPAC name of N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide (CID 2247149) is N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)N[C@H]([NH+]2CCCCCC2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide?
The InChIKey is VVCFQNPIHDNFSB-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H27Cl3N2O/c1-18(2,3)15-10-8-14(9-11-15)16(25)23-17(19(20,21)22)24-12-6-4-5-7-13-24/h8-11,17H,4-7,12-13H2,1-3H3,(H,23,25)/p+1/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide?
N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide has a molecular weight of 406.81 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide is sourced from PubChem (CID 2247149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).