1-[(E)-3-chloroprop-2-enyl]-3-(difluoromethyl)azetidine

C7H10ClF2N — CID 131231999

IUPAC1-[(E)-3-chloroprop-2-enyl]-3-(difluoromethyl)azetidine
SMILESFC(F)C1CN(C/C=C/Cl)C1
InChIInChI=1S/C7H10ClF2N/c8-2-1-3-11-4-6(5-11)7(9)10/h1-2,6-7H,3-5H2/b2-1+
InChIKeyWOFYEWKVYZLFNS-OWOJBTEDSA-N
MW181.61 g/mol
LogP1.94
Rot. Bonds3

About 1-[(E)-3-chloroprop-2-enyl]-3-(difluoromethyl)azetidine

1-[(E)-3-chloroprop-2-enyl]-3-(difluoromethyl)azetidine (PubChem CID 131231999) has the molecular formula C7H10ClF2N and a molecular weight of 181.61 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-3-(difluoromethyl)azetidine.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-3-(difluoromethyl)azetidine
PubChem CID131231999
Molecular FormulaC7H10ClF2N
Molecular Weight181.61 g/mol
Exact Mass181.05
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-3-(difluoromethyl)azetidine
SMILESFC(F)C1CN(C/C=C/Cl)C1
InChIInChI=1S/C7H10ClF2N/c8-2-1-3-11-4-6(5-11)7(9)10/h1-2,6-7H,3-5H2/b2-1+
InChIKeyWOFYEWKVYZLFNS-OWOJBTEDSA-N
XLogP1.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.61
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-(difluoromethyl)azetidine?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-(difluoromethyl)azetidine (CID 131231999) is 1-[(E)-3-chloroprop-2-enyl]-3-(difluoromethyl)azetidine.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-3-(difluoromethyl)azetidine?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-3-(difluoromethyl)azetidine is FC(F)C1CN(C/C=C/Cl)C1.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-3-(difluoromethyl)azetidine?
The InChIKey is WOFYEWKVYZLFNS-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H10ClF2N/c8-2-1-3-11-4-6(5-11)7(9)10/h1-2,6-7H,3-5H2/b2-1+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-3-(difluoromethyl)azetidine?
1-[(E)-3-chloroprop-2-enyl]-3-(difluoromethyl)azetidine has a molecular weight of 181.61 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-3-(difluoromethyl)azetidine is sourced from PubChem (CID 131231999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).