(1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide

C16H21FN2O — CID 94829028

IUPAC(1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@@H]2CC=CCC2)cc1F
InChIInChI=1S/C16H21FN2O/c1-19(2)15-9-8-12(10-14(15)17)11-18-16(20)13-6-4-3-5-7-13/h3-4,8-10,13H,5-7,11H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyPTGBFIWGEALULI-CYBMUJFWSA-N
MW276.36 g/mol
LogP2.86
Rot. Bonds4

About (1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 94829028) has the molecular formula C16H21FN2O and a molecular weight of 276.36 g/mol. Its IUPAC name is (1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide
PubChem CID94829028
Molecular FormulaC16H21FN2O
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name(1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@@H]2CC=CCC2)cc1F
InChIInChI=1S/C16H21FN2O/c1-19(2)15-9-8-12(10-14(15)17)11-18-16(20)13-6-4-3-5-7-13/h3-4,8-10,13H,5-7,11H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyPTGBFIWGEALULI-CYBMUJFWSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide (CID 94829028) is (1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide is CN(C)c1ccc(CNC(=O)[C@@H]2CC=CCC2)cc1F.
What is the InChIKey of (1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is PTGBFIWGEALULI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-19(2)15-9-8-12(10-14(15)17)11-18-16(20)13-6-4-3-5-7-13/h3-4,8-10,13H,5-7,11H2,1-2H3,(H,18,20)/t13-/m1/s1.
What are the key properties of (1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 276.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[4-(dimethylamino)-3-fluorophenyl]methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 94829028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).