tert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate

C16H25F3N2O3 — CID 162586956

IUPACtert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate
SMILESCC1(C/N=C/C(=O)C(F)(F)F)CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25F3N2O3/c1-14(2,3)24-13(23)21-11-5-7-15(4,8-6-11)10-20-9-12(22)16(17,18)19/h9,11H,5-8,10H2,1-4H3,(H,21,23)/b20-9+
InChIKeyQFNDXMPFUJSBKK-AWQFTUOYSA-N
MW350.38 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate

tert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate (PubChem CID 162586956) has the molecular formula C16H25F3N2O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate
PubChem CID162586956
Molecular FormulaC16H25F3N2O3
Molecular Weight350.38 g/mol
Exact Mass350.18
IUPAC Nametert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate
SMILESCC1(C/N=C/C(=O)C(F)(F)F)CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25F3N2O3/c1-14(2,3)24-13(23)21-11-5-7-15(4,8-6-11)10-20-9-12(22)16(17,18)19/h9,11H,5-8,10H2,1-4H3,(H,21,23)/b20-9+
InChIKeyQFNDXMPFUJSBKK-AWQFTUOYSA-N
XLogP3.66
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(1-methylcyclopropyl)methylamino]cyclohexyl]carbamate
CID 103948953
tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate
CID 134289716
4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde
CID 157077703
tert-butyl N-[(1R)-3,3-difluorocyclopentyl]carbamate
CID 58484972
2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 86722962
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
tert-butyl N-(4-amino-4-prop-2-enylcyclohexyl)carbamate
CID 172506424
tert-butyl N-[4-[(1-methylcyclohexyl)methylamino]cyclohexyl]carbamate
CID 103949089
tert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate
CID 153459245
tert-butyl N-[4-[(3,3-dimethylcyclopentyl)amino]cyclohexyl]carbamate
CID 103949188
tert-butyl N-[4-(4-amino-1-hydroxycyclohexyl)-4-hydroxycyclohexyl]carbamate
CID 174975403
tert-butyl N-(2-oxospiro[3.5]nonan-7-yl)carbamate
CID 130068094

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate (CID 162586956) is tert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate is CC1(C/N=C/C(=O)C(F)(F)F)CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate?
The InChIKey is QFNDXMPFUJSBKK-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H25F3N2O3/c1-14(2,3)24-13(23)21-11-5-7-15(4,8-6-11)10-20-9-12(22)16(17,18)19/h9,11H,5-8,10H2,1-4H3,(H,21,23)/b20-9+.
What are the key properties of tert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate has a molecular weight of 350.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 162586956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).