2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide

C16H19ClFNO2 — CID 166424686

IUPAC2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide
SMILESCc1cccc(CN(CC2C3COCC32)C(=O)CCl)c1F
InChIInChI=1S/C16H19ClFNO2/c1-10-3-2-4-11(16(10)18)6-19(15(20)5-17)7-12-13-8-21-9-14(12)13/h2-4,12-14H,5-9H2,1H3
InChIKeyNPJXIHHSHOLWOD-UHFFFAOYSA-N
MW311.78 g/mol
LogP2.59
Rot. Bonds5

About 2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide

2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide (PubChem CID 166424686) has the molecular formula C16H19ClFNO2 and a molecular weight of 311.78 g/mol. Its IUPAC name is 2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide
PubChem CID166424686
Molecular FormulaC16H19ClFNO2
Molecular Weight311.78 g/mol
Exact Mass311.11
IUPAC Name2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide
SMILESCc1cccc(CN(CC2C3COCC32)C(=O)CCl)c1F
InChIInChI=1S/C16H19ClFNO2/c1-10-3-2-4-11(16(10)18)6-19(15(20)5-17)7-12-13-8-21-9-14(12)13/h2-4,12-14H,5-9H2,1H3
InChIKeyNPJXIHHSHOLWOD-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2,3-dimethylphenyl)methyl]-N-[(3-hydroxycyclobutyl)methyl]acetamide
CID 166424104
2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid
CID 166431920
1-chloro-3-(2-fluoro-3-methylphenyl)propan-2-one
CID 130881857
2-chloro-N-[(2-fluorophenyl)methyl]-N-propylacetamide
CID 39347931
N-(1-benzofuran-7-ylmethyl)-2-chloro-N-(oxolan-3-ylmethyl)acetamide
CID 166415489
2-chloro-N-[(2-chlorophenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]acetamide
CID 166432159
N-[(3-chloro-2-fluorophenyl)methyl]-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide
CID 166418424
2-chloro-N-(2-fluorophenyl)-N-[(2-methylphenyl)methyl]acetamide
CID 39398782
2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 171948082
4-(2-fluoro-3-methylphenyl)butanoic acid
CID 83698983
N-benzyl-2-chloro-N-(cyclobutylmethyl)acetamide
CID 166403801
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 43578823

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide?
The IUPAC name of 2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide (CID 166424686) is 2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide.
What is the SMILES notation for 2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide?
The canonical SMILES for 2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide is Cc1cccc(CN(CC2C3COCC32)C(=O)CCl)c1F.
What is the InChIKey of 2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide?
The InChIKey is NPJXIHHSHOLWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO2/c1-10-3-2-4-11(16(10)18)6-19(15(20)5-17)7-12-13-8-21-9-14(12)13/h2-4,12-14H,5-9H2,1H3.
What are the key properties of 2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide?
2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide has a molecular weight of 311.78 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-fluoro-3-methylphenyl)methyl]-N-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)acetamide is sourced from PubChem (CID 166424686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).