3-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methyladamantane-1-carboxamide

C20H25ClFNO — CID 42923000

IUPAC3-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methyladamantane-1-carboxamide
SMILESCC(c1ccc(F)cc1)N(C)C(=O)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C20H25ClFNO/c1-13(16-3-5-17(22)6-4-16)23(2)18(24)19-8-14-7-15(9-19)11-20(21,10-14)12-19/h3-6,13-15H,7-12H2,1-2H3
InChIKeyYLCROHKTHHRSPO-UHFFFAOYSA-N
MW349.88 g/mol
LogP4.92
Rot. Bonds3

About 3-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methyladamantane-1-carboxamide

3-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methyladamantane-1-carboxamide (PubChem CID 42923000) has the molecular formula C20H25ClFNO and a molecular weight of 349.88 g/mol. Its IUPAC name is 3-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methyladamantane-1-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methyladamantane-1-carboxamide
PubChem CID42923000
Molecular FormulaC20H25ClFNO
Molecular Weight349.88 g/mol
Exact Mass349.16
IUPAC Name3-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methyladamantane-1-carboxamide
SMILESCC(c1ccc(F)cc1)N(C)C(=O)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C20H25ClFNO/c1-13(16-3-5-17(22)6-4-16)23(2)18(24)19-8-14-7-15(9-19)11-20(21,10-14)12-19/h3-6,13-15H,7-12H2,1-2H3
InChIKeyYLCROHKTHHRSPO-UHFFFAOYSA-N
XLogP4.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methyladamantane-1-carboxamide?
The IUPAC name of 3-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methyladamantane-1-carboxamide (CID 42923000) is 3-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methyladamantane-1-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methyladamantane-1-carboxamide?
The canonical SMILES for 3-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methyladamantane-1-carboxamide is CC(c1ccc(F)cc1)N(C)C(=O)C12CC3CC(CC(Cl)(C3)C1)C2.
What is the InChIKey of 3-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methyladamantane-1-carboxamide?
The InChIKey is YLCROHKTHHRSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFNO/c1-13(16-3-5-17(22)6-4-16)23(2)18(24)19-8-14-7-15(9-19)11-20(21,10-14)12-19/h3-6,13-15H,7-12H2,1-2H3.
What are the key properties of 3-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methyladamantane-1-carboxamide?
3-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methyladamantane-1-carboxamide has a molecular weight of 349.88 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methyladamantane-1-carboxamide is sourced from PubChem (CID 42923000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).