1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide

C16H22FNOS — CID 77089502

IUPAC1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide
SMILESCSCCCNC(=O)C1(c2ccc(F)cc2)CC1(C)C
InChIInChI=1S/C16H22FNOS/c1-15(2)11-16(15,12-5-7-13(17)8-6-12)14(19)18-9-4-10-20-3/h5-8H,4,9-11H2,1-3H3,(H,18,19)
InChIKeyWSMADXDSZMBUHD-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.36
Rot. Bonds6

About 1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide

1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide (PubChem CID 77089502) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide
PubChem CID77089502
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC Name1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide
SMILESCSCCCNC(=O)C1(c2ccc(F)cc2)CC1(C)C
InChIInChI=1S/C16H22FNOS/c1-15(2)11-16(15,12-5-7-13(17)8-6-12)14(19)18-9-4-10-20-3/h5-8H,4,9-11H2,1-3H3,(H,18,19)
InChIKeyWSMADXDSZMBUHD-UHFFFAOYSA-N
XLogP3.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide (CID 77089502) is 1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide is CSCCCNC(=O)C1(c2ccc(F)cc2)CC1(C)C.
What is the InChIKey of 1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide?
The InChIKey is WSMADXDSZMBUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-15(2)11-16(15,12-5-7-13(17)8-6-12)14(19)18-9-4-10-20-3/h5-8H,4,9-11H2,1-3H3,(H,18,19).
What are the key properties of 1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide?
1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide has a molecular weight of 295.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2,2-dimethyl-N-(3-methylsulfanylpropyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 77089502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).