fluoromethyl N-[3-(isocyanatomethyl)-3-methylcyclohexyl]carbamate

C11H17FN2O3 — CID 58362319

IUPACfluoromethyl N-[3-(isocyanatomethyl)-3-methylcyclohexyl]carbamate
SMILESCC1(CN=C=O)CCCC(NC(=O)OCF)C1
InChIInChI=1S/C11H17FN2O3/c1-11(6-13-8-15)4-2-3-9(5-11)14-10(16)17-7-12/h9H,2-7H2,1H3,(H,14,16)
InChIKeyDQZMINGOCLBLBH-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.92
Rot. Bonds4

About fluoromethyl N-[3-(isocyanatomethyl)-3-methylcyclohexyl]carbamate

fluoromethyl N-[3-(isocyanatomethyl)-3-methylcyclohexyl]carbamate (PubChem CID 58362319) has the molecular formula C11H17FN2O3 and a molecular weight of 244.27 g/mol. Its IUPAC name is fluoromethyl N-[3-(isocyanatomethyl)-3-methylcyclohexyl]carbamate.

Molecular Properties

Compound Namefluoromethyl N-[3-(isocyanatomethyl)-3-methylcyclohexyl]carbamate
PubChem CID58362319
Molecular FormulaC11H17FN2O3
Molecular Weight244.27 g/mol
Exact Mass244.12
IUPAC Namefluoromethyl N-[3-(isocyanatomethyl)-3-methylcyclohexyl]carbamate
SMILESCC1(CN=C=O)CCCC(NC(=O)OCF)C1
InChIInChI=1S/C11H17FN2O3/c1-11(6-13-8-15)4-2-3-9(5-11)14-10(16)17-7-12/h9H,2-7H2,1H3,(H,14,16)
InChIKeyDQZMINGOCLBLBH-UHFFFAOYSA-N
XLogP1.92
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl (3-{[(methoxycarbonyl)amino]methyl}-3,5,5-trimethylcyclohexyl)carbamate
CID 3246761
fluoromethyl N-[3,3,5-trimethyl-5-(methylamino)cyclohexyl]carbamate
CID 57553316
fluoromethyl N-[3-(acetamidomethyl)-3,5,5-trimethylcyclohexyl]carbamate
CID 57553317
fluoromethyl N-(3-ethyl-3,5,5-trimethylcyclohexyl)carbamate
CID 57902244
fluoromethyl N-[3,3,5-trimethyl-4-(methylaminomethyl)cyclohexyl]carbamate
CID 57902247
fluoromethyl N-[(1,3,3,5-tetramethylcyclohexyl)methyl]carbamate
CID 57902248
methyl N-[3-[(fluoromethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 57902256
fluoromethyl N-[[5-[(butan-2-ylideneamino)oxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 57957195
2-fluoroethyl N-(3-ethyl-3,5,5-trimethylcyclohexyl)carbamate
CID 58534627
3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
CID 58820688
fluoromethyl N-[3-[(2-fluoroethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 58937549
methyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 59012925

Frequently Asked Questions

What is the IUPAC name of fluoromethyl N-[3-(isocyanatomethyl)-3-methylcyclohexyl]carbamate?
The IUPAC name of fluoromethyl N-[3-(isocyanatomethyl)-3-methylcyclohexyl]carbamate (CID 58362319) is fluoromethyl N-[3-(isocyanatomethyl)-3-methylcyclohexyl]carbamate.
What is the SMILES notation for fluoromethyl N-[3-(isocyanatomethyl)-3-methylcyclohexyl]carbamate?
The canonical SMILES for fluoromethyl N-[3-(isocyanatomethyl)-3-methylcyclohexyl]carbamate is CC1(CN=C=O)CCCC(NC(=O)OCF)C1.
What is the InChIKey of fluoromethyl N-[3-(isocyanatomethyl)-3-methylcyclohexyl]carbamate?
The InChIKey is DQZMINGOCLBLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O3/c1-11(6-13-8-15)4-2-3-9(5-11)14-10(16)17-7-12/h9H,2-7H2,1H3,(H,14,16).
What are the key properties of fluoromethyl N-[3-(isocyanatomethyl)-3-methylcyclohexyl]carbamate?
fluoromethyl N-[3-(isocyanatomethyl)-3-methylcyclohexyl]carbamate has a molecular weight of 244.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl N-[3-(isocyanatomethyl)-3-methylcyclohexyl]carbamate is sourced from PubChem (CID 58362319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).