2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide

C12H12Cl2FNO — CID 46447833

IUPAC2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NCc2cccc(F)c2)CC1(Cl)Cl
InChIInChI=1S/C12H12Cl2FNO/c1-11(7-12(11,13)14)10(17)16-6-8-3-2-4-9(15)5-8/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyJVKAEHYBLHOPJW-UHFFFAOYSA-N
MW276.14 g/mol
LogP3.03
Rot. Bonds3

About 2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide

2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 46447833) has the molecular formula C12H12Cl2FNO and a molecular weight of 276.14 g/mol. Its IUPAC name is 2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide
PubChem CID46447833
Molecular FormulaC12H12Cl2FNO
Molecular Weight276.14 g/mol
Exact Mass275.03
IUPAC Name2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NCc2cccc(F)c2)CC1(Cl)Cl
InChIInChI=1S/C12H12Cl2FNO/c1-11(7-12(11,13)14)10(17)16-6-8-3-2-4-9(15)5-8/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyJVKAEHYBLHOPJW-UHFFFAOYSA-N
XLogP3.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2,2-dichloro-N-[[3-(methoxymethyl)phenyl]methyl]-1-methylcyclopropane-1-carboxamide
CID 51727918
methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184452
4-ethyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
CID 63127725
N-[(3-fluorophenyl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907192
2,2-dichloro-1-methyl-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 47101185
2,2-dichloro-N-[(6-methoxynaphthalen-2-yl)methyl]-1-methylcyclopropane-1-carboxamide
CID 46699697
N-[(3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxamide
CID 63127726
1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80598717
2-amino-N-[(3-fluorophenyl)methyl]-1-methylcyclopentane-1-carboxamide
CID 82763607
1-[(3-fluorophenyl)methyl]-3-sulfanylurea
CID 141033956
1-carbamothioyl-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592746
1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]urea
CID 108898606

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide (CID 46447833) is 2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide is CC1(C(=O)NCc2cccc(F)c2)CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is JVKAEHYBLHOPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FNO/c1-11(7-12(11,13)14)10(17)16-6-8-3-2-4-9(15)5-8/h2-5H,6-7H2,1H3,(H,16,17).
What are the key properties of 2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide?
2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 276.14 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 46447833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).