ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate

C16H21F3N2O2 — CID 7238521

IUPACethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate
SMILESCCO/C(=N\[C@@H](C)C(C)C)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O2/c1-5-23-15(20-11(4)10(2)3)21-14(22)12-7-6-8-13(9-12)16(17,18)19/h6-11H,5H2,1-4H3,(H,20,21,22)/t11-/m0/s1
InChIKeyHEQSPYVWGNPNJE-NSHDSACASA-N
MW330.35 g/mol
LogP3.87
Rot. Bonds4

About ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate

ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate (PubChem CID 7238521) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate.

Molecular Properties

Compound Nameethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate
PubChem CID7238521
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Nameethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate
SMILESCCO/C(=N\[C@@H](C)C(C)C)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O2/c1-5-23-15(20-11(4)10(2)3)21-14(22)12-7-6-8-13(9-12)16(17,18)19/h6-11H,5H2,1-4H3,(H,20,21,22)/t11-/m0/s1
InChIKeyHEQSPYVWGNPNJE-NSHDSACASA-N
XLogP3.87
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(4S)-4-[[ethoxy-[[3-(trifluoromethyl)benzoyl]amino]methylidene]amino]pentyl]-diethylazanium
CID 7495264
ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7231300
ethyl N'-(3-morpholin-4-ium-4-ylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7416386
N-(1-amino-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 65191332
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 43405923
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
N-(4-aminopentyl)-3-(trifluoromethyl)benzamide
CID 106122605
N-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 119775992
N-(4-chloro-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 113484980
propan-2-yl N-(3-methoxybenzoyl)-N'-[(2S)-3-methylbutan-2-yl]carbamimidate
CID 7288574
[[3-(trifluoromethyl)benzoyl]amino] acetate
CID 87589767
N-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)benzamide
CID 82725291

Frequently Asked Questions

What is the IUPAC name of ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The IUPAC name of ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate (CID 7238521) is ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate.
What is the SMILES notation for ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The canonical SMILES for ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate is CCO/C(=N\[C@@H](C)C(C)C)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The InChIKey is HEQSPYVWGNPNJE-NSHDSACASA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-5-23-15(20-11(4)10(2)3)21-14(22)12-7-6-8-13(9-12)16(17,18)19/h6-11H,5H2,1-4H3,(H,20,21,22)/t11-/m0/s1.
What are the key properties of ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate has a molecular weight of 330.35 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[(2S)-3-methylbutan-2-yl]-N-[3-(trifluoromethyl)benzoyl]carbamimidate is sourced from PubChem (CID 7238521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).