[4-(5-chloro-2-cyano-4-fluorophenoxy)-4-cyclopentylbutyl]carbamic acid

C17H20ClFN2O3 — CID 22475535

IUPAC[4-(5-chloro-2-cyano-4-fluorophenoxy)-4-cyclopentylbutyl]carbamic acid
SMILESN#Cc1cc(F)c(Cl)cc1OC(CCCNC(=O)O)C1CCCC1
InChIInChI=1S/C17H20ClFN2O3/c18-13-9-16(12(10-20)8-14(13)19)24-15(11-4-1-2-5-11)6-3-7-21-17(22)23/h8-9,11,15,21H,1-7H2,(H,22,23)
InChIKeyBAGJCBRBYBABAH-UHFFFAOYSA-N
MW354.81 g/mol
LogP4.34
Rot. Bonds7

About [4-(5-chloro-2-cyano-4-fluorophenoxy)-4-cyclopentylbutyl]carbamic acid

[4-(5-chloro-2-cyano-4-fluorophenoxy)-4-cyclopentylbutyl]carbamic acid (PubChem CID 22475535) has the molecular formula C17H20ClFN2O3 and a molecular weight of 354.81 g/mol. Its IUPAC name is [4-(5-chloro-2-cyano-4-fluorophenoxy)-4-cyclopentylbutyl]carbamic acid.

Molecular Properties

Compound Name[4-(5-chloro-2-cyano-4-fluorophenoxy)-4-cyclopentylbutyl]carbamic acid
PubChem CID22475535
Molecular FormulaC17H20ClFN2O3
Molecular Weight354.81 g/mol
Exact Mass354.11
IUPAC Name[4-(5-chloro-2-cyano-4-fluorophenoxy)-4-cyclopentylbutyl]carbamic acid
SMILESN#Cc1cc(F)c(Cl)cc1OC(CCCNC(=O)O)C1CCCC1
InChIInChI=1S/C17H20ClFN2O3/c18-13-9-16(12(10-20)8-14(13)19)24-15(11-4-1-2-5-11)6-3-7-21-17(22)23/h8-9,11,15,21H,1-7H2,(H,22,23)
InChIKeyBAGJCBRBYBABAH-UHFFFAOYSA-N
XLogP4.34
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 54.34
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-(5-chloro-2-cyano-4-fluorophenoxy)-4-cyclopentylbutyl]carbamic acid?
The IUPAC name of [4-(5-chloro-2-cyano-4-fluorophenoxy)-4-cyclopentylbutyl]carbamic acid (CID 22475535) is [4-(5-chloro-2-cyano-4-fluorophenoxy)-4-cyclopentylbutyl]carbamic acid.
What is the SMILES notation for [4-(5-chloro-2-cyano-4-fluorophenoxy)-4-cyclopentylbutyl]carbamic acid?
The canonical SMILES for [4-(5-chloro-2-cyano-4-fluorophenoxy)-4-cyclopentylbutyl]carbamic acid is N#Cc1cc(F)c(Cl)cc1OC(CCCNC(=O)O)C1CCCC1.
What is the InChIKey of [4-(5-chloro-2-cyano-4-fluorophenoxy)-4-cyclopentylbutyl]carbamic acid?
The InChIKey is BAGJCBRBYBABAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O3/c18-13-9-16(12(10-20)8-14(13)19)24-15(11-4-1-2-5-11)6-3-7-21-17(22)23/h8-9,11,15,21H,1-7H2,(H,22,23).
What are the key properties of [4-(5-chloro-2-cyano-4-fluorophenoxy)-4-cyclopentylbutyl]carbamic acid?
[4-(5-chloro-2-cyano-4-fluorophenoxy)-4-cyclopentylbutyl]carbamic acid has a molecular weight of 354.81 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-cyano-4-fluorophenoxy)-4-cyclopentylbutyl]carbamic acid is sourced from PubChem (CID 22475535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).