2-chloro-2-fluoro-N-(1-methylazepan-4-yl)acetamide

C9H16ClFN2O — CID 166427602

IUPAC2-chloro-2-fluoro-N-(1-methylazepan-4-yl)acetamide
SMILESCN1CCCC(NC(=O)C(F)Cl)CC1
InChIInChI=1S/C9H16ClFN2O/c1-13-5-2-3-7(4-6-13)12-9(14)8(10)11/h7-8H,2-6H2,1H3,(H,12,14)
InChIKeyJTHYQGIKGYYDKV-UHFFFAOYSA-N
MW222.69 g/mol
LogP1.12
Rot. Bonds2

About 2-chloro-2-fluoro-N-(1-methylazepan-4-yl)acetamide

2-chloro-2-fluoro-N-(1-methylazepan-4-yl)acetamide (PubChem CID 166427602) has the molecular formula C9H16ClFN2O and a molecular weight of 222.69 g/mol. Its IUPAC name is 2-chloro-2-fluoro-N-(1-methylazepan-4-yl)acetamide.

Molecular Properties

Compound Name2-chloro-2-fluoro-N-(1-methylazepan-4-yl)acetamide
PubChem CID166427602
Molecular FormulaC9H16ClFN2O
Molecular Weight222.69 g/mol
Exact Mass222.09
IUPAC Name2-chloro-2-fluoro-N-(1-methylazepan-4-yl)acetamide
SMILESCN1CCCC(NC(=O)C(F)Cl)CC1
InChIInChI=1S/C9H16ClFN2O/c1-13-5-2-3-7(4-6-13)12-9(14)8(10)11/h7-8H,2-6H2,1H3,(H,12,14)
InChIKeyJTHYQGIKGYYDKV-UHFFFAOYSA-N
XLogP1.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.69
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide
CID 115140450
2-[(1-methylpiperidin-4-yl)amino]-2-oxoacetic acid
CID 43444893
methyl-N-[(4S)-1-methylazepan-4-yl]boronamidic acid
CID 59142730
N-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 18723341
N-(1-methylpiperidin-4-yl)-2-sulfanylbutanamide
CID 130645036
2-[(1-methylazepan-4-yl)amino]ethylurea
CID 83111293
N-cyclopropyl-1-methylazepan-4-amine
CID 65071330
(2R)-2-(2-fluorophenyl)-2-hydroxy-N-(1-methylazepan-4-yl)acetamide;2,2,2-trifluoroacetic acid
CID 167926625
N,1-dimethylazepan-4-amine;molecular hydrogen
CID 156821685
(Z)-2,3-dimethyl-4-[(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
CID 55168688
N-cyclopentyl-2,2-difluoroacetamide
CID 103600661
(2S)-N-(1-acetylpiperidin-4-yl)-2-(difluoromethyl)pyrrolidine-1-carboxamide
CID 138010114

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-fluoro-N-(1-methylazepan-4-yl)acetamide?
The IUPAC name of 2-chloro-2-fluoro-N-(1-methylazepan-4-yl)acetamide (CID 166427602) is 2-chloro-2-fluoro-N-(1-methylazepan-4-yl)acetamide.
What is the SMILES notation for 2-chloro-2-fluoro-N-(1-methylazepan-4-yl)acetamide?
The canonical SMILES for 2-chloro-2-fluoro-N-(1-methylazepan-4-yl)acetamide is CN1CCCC(NC(=O)C(F)Cl)CC1.
What is the InChIKey of 2-chloro-2-fluoro-N-(1-methylazepan-4-yl)acetamide?
The InChIKey is JTHYQGIKGYYDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClFN2O/c1-13-5-2-3-7(4-6-13)12-9(14)8(10)11/h7-8H,2-6H2,1H3,(H,12,14).
What are the key properties of 2-chloro-2-fluoro-N-(1-methylazepan-4-yl)acetamide?
2-chloro-2-fluoro-N-(1-methylazepan-4-yl)acetamide has a molecular weight of 222.69 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-fluoro-N-(1-methylazepan-4-yl)acetamide is sourced from PubChem (CID 166427602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).