2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

C19H34F2N2O4 — CID 58289260

IUPAC2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCOC(=O)NCC1(C)CC(NC(=O)OCC(C)(F)F)CC(C)(C)C1
InChIInChI=1S/C19H34F2N2O4/c1-6-7-8-26-15(24)22-12-18(4)10-14(9-17(2,3)11-18)23-16(25)27-13-19(5,20)21/h14H,6-13H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyCSOVLWQNKHFWGR-UHFFFAOYSA-N
MW392.49 g/mol
LogP4.48
Rot. Bonds8

About 2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 58289260) has the molecular formula C19H34F2N2O4 and a molecular weight of 392.49 g/mol. Its IUPAC name is 2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID58289260
Molecular FormulaC19H34F2N2O4
Molecular Weight392.49 g/mol
Exact Mass392.25
IUPAC Name2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCOC(=O)NCC1(C)CC(NC(=O)OCC(C)(F)F)CC(C)(C)C1
InChIInChI=1S/C19H34F2N2O4/c1-6-7-8-26-15(24)22-12-18(4)10-14(9-17(2,3)11-18)23-16(25)27-13-19(5,20)21/h14H,6-13H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyCSOVLWQNKHFWGR-UHFFFAOYSA-N
XLogP4.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of 2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 58289260) is 2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for 2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for 2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is CCCCOC(=O)NCC1(C)CC(NC(=O)OCC(C)(F)F)CC(C)(C)C1.
What is the InChIKey of 2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is CSOVLWQNKHFWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F2N2O4/c1-6-7-8-26-15(24)22-12-18(4)10-14(9-17(2,3)11-18)23-16(25)27-13-19(5,20)21/h14H,6-13H2,1-5H3,(H,22,24)(H,23,25).
What are the key properties of 2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 392.49 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 58289260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).