2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide

C16H20Cl2FNO2 — CID 86940721

IUPAC2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide
SMILESCC(C)(C)C(COc1ccccc1F)NC(=O)C1CC1(Cl)Cl
InChIInChI=1S/C16H20Cl2FNO2/c1-15(2,3)13(20-14(21)10-8-16(10,17)18)9-22-12-7-5-4-6-11(12)19/h4-7,10,13H,8-9H2,1-3H3,(H,20,21)
InChIKeyBFHANFBLQHJKJK-UHFFFAOYSA-N
MW348.25 g/mol
LogP3.93
Rot. Bonds5

About 2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide

2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide (PubChem CID 86940721) has the molecular formula C16H20Cl2FNO2 and a molecular weight of 348.25 g/mol. Its IUPAC name is 2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide
PubChem CID86940721
Molecular FormulaC16H20Cl2FNO2
Molecular Weight348.25 g/mol
Exact Mass347.09
IUPAC Name2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide
SMILESCC(C)(C)C(COc1ccccc1F)NC(=O)C1CC1(Cl)Cl
InChIInChI=1S/C16H20Cl2FNO2/c1-15(2,3)13(20-14(21)10-8-16(10,17)18)9-22-12-7-5-4-6-11(12)19/h4-7,10,13H,8-9H2,1-3H3,(H,20,21)
InChIKeyBFHANFBLQHJKJK-UHFFFAOYSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 53.93
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

N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]pentanamide
CID 86940685
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]thiomorpholine-4-carboxamide
CID 86941232
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 86940734
N-[2-[[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide
CID 86941025
1-[(4-cyanophenyl)methyl]-3-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]urea
CID 86941194
1-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-[1-(oxolan-2-yl)ethyl]urea
CID 86941191
N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-2H-triazole-4-carboxamide
CID 96527038
1-(1,3-benzoxazol-2-yl)-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]piperidine-4-carboxamide
CID 86940628
N-[(2S)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 96526002
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-methoxythiophene-2-carboxamide
CID 86940750
N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-(furan-2-yl)propanamide
CID 86940639
N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
CID 96526024

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide (CID 86940721) is 2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide is CC(C)(C)C(COc1ccccc1F)NC(=O)C1CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is BFHANFBLQHJKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2FNO2/c1-15(2,3)13(20-14(21)10-8-16(10,17)18)9-22-12-7-5-4-6-11(12)19/h4-7,10,13H,8-9H2,1-3H3,(H,20,21).
What are the key properties of 2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide?
2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 348.25 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 86940721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).