N-(4-chloro-2-fluoro-5-prop-2-ynoxycyclohexyl)propanamide

C12H17ClFNO2 — CID 140771794

IUPACN-(4-chloro-2-fluoro-5-prop-2-ynoxycyclohexyl)propanamide
SMILESC#CCOC1CC(NC(=O)CC)C(F)CC1Cl
InChIInChI=1S/C12H17ClFNO2/c1-3-5-17-11-7-10(15-12(16)4-2)9(14)6-8(11)13/h1,8-11H,4-7H2,2H3,(H,15,16)
InChIKeyDKWBXXJIYNTTFI-UHFFFAOYSA-N
MW261.72 g/mol
LogP1.64
Rot. Bonds4

About N-(4-chloro-2-fluoro-5-prop-2-ynoxycyclohexyl)propanamide

N-(4-chloro-2-fluoro-5-prop-2-ynoxycyclohexyl)propanamide (PubChem CID 140771794) has the molecular formula C12H17ClFNO2 and a molecular weight of 261.72 g/mol. Its IUPAC name is N-(4-chloro-2-fluoro-5-prop-2-ynoxycyclohexyl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluoro-5-prop-2-ynoxycyclohexyl)propanamide
PubChem CID140771794
Molecular FormulaC12H17ClFNO2
Molecular Weight261.72 g/mol
Exact Mass261.09
IUPAC NameN-(4-chloro-2-fluoro-5-prop-2-ynoxycyclohexyl)propanamide
SMILESC#CCOC1CC(NC(=O)CC)C(F)CC1Cl
InChIInChI=1S/C12H17ClFNO2/c1-3-5-17-11-7-10(15-12(16)4-2)9(14)6-8(11)13/h1,8-11H,4-7H2,2H3,(H,15,16)
InChIKeyDKWBXXJIYNTTFI-UHFFFAOYSA-N
XLogP1.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluoro-5-prop-2-ynoxycyclohexyl)propanamide?
The IUPAC name of N-(4-chloro-2-fluoro-5-prop-2-ynoxycyclohexyl)propanamide (CID 140771794) is N-(4-chloro-2-fluoro-5-prop-2-ynoxycyclohexyl)propanamide.
What is the SMILES notation for N-(4-chloro-2-fluoro-5-prop-2-ynoxycyclohexyl)propanamide?
The canonical SMILES for N-(4-chloro-2-fluoro-5-prop-2-ynoxycyclohexyl)propanamide is C#CCOC1CC(NC(=O)CC)C(F)CC1Cl.
What is the InChIKey of N-(4-chloro-2-fluoro-5-prop-2-ynoxycyclohexyl)propanamide?
The InChIKey is DKWBXXJIYNTTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2/c1-3-5-17-11-7-10(15-12(16)4-2)9(14)6-8(11)13/h1,8-11H,4-7H2,2H3,(H,15,16).
What are the key properties of N-(4-chloro-2-fluoro-5-prop-2-ynoxycyclohexyl)propanamide?
N-(4-chloro-2-fluoro-5-prop-2-ynoxycyclohexyl)propanamide has a molecular weight of 261.72 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluoro-5-prop-2-ynoxycyclohexyl)propanamide is sourced from PubChem (CID 140771794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).