3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate

C15H25FN2O3 — CID 58820688

IUPAC3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCCCF)CC(C)(CN=C=O)C1
InChIInChI=1S/C15H25FN2O3/c1-14(2)7-12(18-13(20)21-6-4-5-16)8-15(3,9-14)10-17-11-19/h12H,4-10H2,1-3H3,(H,18,20)
InChIKeyYMSBLPOXDIRQIL-UHFFFAOYSA-N
MW300.37 g/mol
LogP2.99
Rot. Bonds6

About 3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate

3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 58820688) has the molecular formula C15H25FN2O3 and a molecular weight of 300.37 g/mol. Its IUPAC name is 3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID58820688
Molecular FormulaC15H25FN2O3
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCCCF)CC(C)(CN=C=O)C1
InChIInChI=1S/C15H25FN2O3/c1-14(2)7-12(18-13(20)21-6-4-5-16)8-15(3,9-14)10-17-11-19/h12H,4-10H2,1-3H3,(H,18,20)
InChIKeyYMSBLPOXDIRQIL-UHFFFAOYSA-N
XLogP2.99
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of 3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate (CID 58820688) is 3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for 3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for 3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate is CC1(C)CC(NC(=O)OCCCF)CC(C)(CN=C=O)C1.
What is the InChIKey of 3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is YMSBLPOXDIRQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2O3/c1-14(2)7-12(18-13(20)21-6-4-5-16)8-15(3,9-14)10-17-11-19/h12H,4-10H2,1-3H3,(H,18,20).
What are the key properties of 3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 300.37 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 58820688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).