(4,4-difluorocyclohexyl) N-(5-hydroxypentyl)carbamate

C12H21F2NO3 — CID 177145475

IUPAC(4,4-difluorocyclohexyl) N-(5-hydroxypentyl)carbamate
SMILESO=C(NCCCCCO)OC1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2NO3/c13-12(14)6-4-10(5-7-12)18-11(17)15-8-2-1-3-9-16/h10,16H,1-9H2,(H,15,17)
InChIKeyNKACBLLQSAMQQG-UHFFFAOYSA-N
MW265.30 g/mol
LogP2.45
Rot. Bonds6

About (4,4-difluorocyclohexyl) N-(5-hydroxypentyl)carbamate

(4,4-difluorocyclohexyl) N-(5-hydroxypentyl)carbamate (PubChem CID 177145475) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl) N-(5-hydroxypentyl)carbamate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl) N-(5-hydroxypentyl)carbamate
PubChem CID177145475
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Name(4,4-difluorocyclohexyl) N-(5-hydroxypentyl)carbamate
SMILESO=C(NCCCCCO)OC1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2NO3/c13-12(14)6-4-10(5-7-12)18-11(17)15-8-2-1-3-9-16/h10,16H,1-9H2,(H,15,17)
InChIKeyNKACBLLQSAMQQG-UHFFFAOYSA-N
XLogP2.45
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (4,4-difluorocyclohexyl) N-(5-hydroxypentyl)carbamate?
The IUPAC name of (4,4-difluorocyclohexyl) N-(5-hydroxypentyl)carbamate (CID 177145475) is (4,4-difluorocyclohexyl) N-(5-hydroxypentyl)carbamate.
What is the SMILES notation for (4,4-difluorocyclohexyl) N-(5-hydroxypentyl)carbamate?
The canonical SMILES for (4,4-difluorocyclohexyl) N-(5-hydroxypentyl)carbamate is O=C(NCCCCCO)OC1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl) N-(5-hydroxypentyl)carbamate?
The InChIKey is NKACBLLQSAMQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO3/c13-12(14)6-4-10(5-7-12)18-11(17)15-8-2-1-3-9-16/h10,16H,1-9H2,(H,15,17).
What are the key properties of (4,4-difluorocyclohexyl) N-(5-hydroxypentyl)carbamate?
(4,4-difluorocyclohexyl) N-(5-hydroxypentyl)carbamate has a molecular weight of 265.30 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl) N-(5-hydroxypentyl)carbamate is sourced from PubChem (CID 177145475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).