(1S)-2,2-dichloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide

C11H13Cl2F2N3O — CID 94809352

IUPAC(1S)-2,2-dichloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide
SMILESC[C@@]1(C(=O)NCCc2nccn2C(F)F)CC1(Cl)Cl
InChIInChI=1S/C11H13Cl2F2N3O/c1-10(6-11(10,12)13)8(19)17-3-2-7-16-4-5-18(7)9(14)15/h4-5,9H,2-3,6H2,1H3,(H,17,19)/t10-/m0/s1
InChIKeyXIRMKTCXCIVLPX-JTQLQIEISA-N
MW312.15 g/mol
LogP2.52
Rot. Bonds5

About (1S)-2,2-dichloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide

(1S)-2,2-dichloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 94809352) has the molecular formula C11H13Cl2F2N3O and a molecular weight of 312.15 g/mol. Its IUPAC name is (1S)-2,2-dichloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dichloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide
PubChem CID94809352
Molecular FormulaC11H13Cl2F2N3O
Molecular Weight312.15 g/mol
Exact Mass311.04
IUPAC Name(1S)-2,2-dichloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide
SMILESC[C@@]1(C(=O)NCCc2nccn2C(F)F)CC1(Cl)Cl
InChIInChI=1S/C11H13Cl2F2N3O/c1-10(6-11(10,12)13)8(19)17-3-2-7-16-4-5-18(7)9(14)15/h4-5,9H,2-3,6H2,1H3,(H,17,19)/t10-/m0/s1
InChIKeyXIRMKTCXCIVLPX-JTQLQIEISA-N
XLogP2.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dichloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dichloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide (CID 94809352) is (1S)-2,2-dichloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dichloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dichloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide is C[C@@]1(C(=O)NCCc2nccn2C(F)F)CC1(Cl)Cl.
What is the InChIKey of (1S)-2,2-dichloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is XIRMKTCXCIVLPX-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13Cl2F2N3O/c1-10(6-11(10,12)13)8(19)17-3-2-7-16-4-5-18(7)9(14)15/h4-5,9H,2-3,6H2,1H3,(H,17,19)/t10-/m0/s1.
What are the key properties of (1S)-2,2-dichloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide?
(1S)-2,2-dichloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 312.15 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dichloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 94809352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).