cyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate

C17H16F7NO3 — CID 88575293

IUPACcyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate
SMILESC/N=C(\c1ccc(OC(=O)OC2CCCC2)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H16F7NO3/c1-25-13(15(18,19)16(20,21)17(22,23)24)10-6-8-12(9-7-10)28-14(26)27-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3/b25-13+
InChIKeyMCJRGPHUDVDNTB-DHRITJCHSA-N
MW415.31 g/mol
LogP5.40
Rot. Bonds5

About cyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate

cyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate (PubChem CID 88575293) has the molecular formula C17H16F7NO3 and a molecular weight of 415.31 g/mol. Its IUPAC name is cyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate.

Molecular Properties

Compound Namecyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate
PubChem CID88575293
Molecular FormulaC17H16F7NO3
Molecular Weight415.31 g/mol
Exact Mass415.10
IUPAC Namecyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate
SMILESC/N=C(\c1ccc(OC(=O)OC2CCCC2)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H16F7NO3/c1-25-13(15(18,19)16(20,21)17(22,23)24)10-6-8-12(9-7-10)28-14(26)27-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3/b25-13+
InChIKeyMCJRGPHUDVDNTB-DHRITJCHSA-N
XLogP5.40
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.31
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl [4-(pyridine-3-carbonyl)phenyl] carbonate
CID 166281988
cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230
cyclopentyl 4-fluorobenzoate
CID 579482
(4-ethoxyphenyl) (4-propylcyclohexyl) carbonate
CID 70557421
4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid
CID 131982155
cyclopentyl (2-phenylphenyl) carbonate
CID 121311469
2-amino-1-(4-cyclopentyloxyphenyl)propan-1-one
CID 82290159
cyclododecyl 4-acetamidobenzoate
CID 3973983
cyclopentyl (2-formyl-4-methoxyphenyl) carbonate
CID 87274069
cyclohexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839194
dicyclononyl carbonate
CID 139618210
(4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate
CID 2828212

Frequently Asked Questions

What is the IUPAC name of cyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate?
The IUPAC name of cyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate (CID 88575293) is cyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate.
What is the SMILES notation for cyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate?
The canonical SMILES for cyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate is C/N=C(\c1ccc(OC(=O)OC2CCCC2)cc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of cyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate?
The InChIKey is MCJRGPHUDVDNTB-DHRITJCHSA-N. The full InChI is InChI=1S/C17H16F7NO3/c1-25-13(15(18,19)16(20,21)17(22,23)24)10-6-8-12(9-7-10)28-14(26)27-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3/b25-13+.
What are the key properties of cyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate?
cyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate has a molecular weight of 415.31 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate is sourced from PubChem (CID 88575293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).