(4,4-difluorocyclohexyl) N-(4-pyrrolidin-3-ylphenyl)carbamate

C17H22F2N2O2 — CID 67239973

IUPAC(4,4-difluorocyclohexyl) N-(4-pyrrolidin-3-ylphenyl)carbamate
SMILESO=C(Nc1ccc(C2CCNC2)cc1)OC1CCC(F)(F)CC1
InChIInChI=1S/C17H22F2N2O2/c18-17(19)8-5-15(6-9-17)23-16(22)21-14-3-1-12(2-4-14)13-7-10-20-11-13/h1-4,13,15,20H,5-11H2,(H,21,22)
InChIKeyLJSIGZZVHJSDKI-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.89
Rot. Bonds3

About (4,4-difluorocyclohexyl) N-(4-pyrrolidin-3-ylphenyl)carbamate

(4,4-difluorocyclohexyl) N-(4-pyrrolidin-3-ylphenyl)carbamate (PubChem CID 67239973) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl) N-(4-pyrrolidin-3-ylphenyl)carbamate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl) N-(4-pyrrolidin-3-ylphenyl)carbamate
PubChem CID67239973
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(4,4-difluorocyclohexyl) N-(4-pyrrolidin-3-ylphenyl)carbamate
SMILESO=C(Nc1ccc(C2CCNC2)cc1)OC1CCC(F)(F)CC1
InChIInChI=1S/C17H22F2N2O2/c18-17(19)8-5-15(6-9-17)23-16(22)21-14-3-1-12(2-4-14)13-7-10-20-11-13/h1-4,13,15,20H,5-11H2,(H,21,22)
InChIKeyLJSIGZZVHJSDKI-UHFFFAOYSA-N
XLogP3.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl) N-(4-pyrrolidin-3-ylphenyl)carbamate?
The IUPAC name of (4,4-difluorocyclohexyl) N-(4-pyrrolidin-3-ylphenyl)carbamate (CID 67239973) is (4,4-difluorocyclohexyl) N-(4-pyrrolidin-3-ylphenyl)carbamate.
What is the SMILES notation for (4,4-difluorocyclohexyl) N-(4-pyrrolidin-3-ylphenyl)carbamate?
The canonical SMILES for (4,4-difluorocyclohexyl) N-(4-pyrrolidin-3-ylphenyl)carbamate is O=C(Nc1ccc(C2CCNC2)cc1)OC1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl) N-(4-pyrrolidin-3-ylphenyl)carbamate?
The InChIKey is LJSIGZZVHJSDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c18-17(19)8-5-15(6-9-17)23-16(22)21-14-3-1-12(2-4-14)13-7-10-20-11-13/h1-4,13,15,20H,5-11H2,(H,21,22).
What are the key properties of (4,4-difluorocyclohexyl) N-(4-pyrrolidin-3-ylphenyl)carbamate?
(4,4-difluorocyclohexyl) N-(4-pyrrolidin-3-ylphenyl)carbamate has a molecular weight of 324.37 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl) N-(4-pyrrolidin-3-ylphenyl)carbamate is sourced from PubChem (CID 67239973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).