4-[(E)-3-fluoroprop-2-enyl]-1,2-dimethyl-4,5,6,7-tetrahydro-1,3-diazepine

C10H17FN2 — CID 167169508

IUPAC4-[(E)-3-fluoroprop-2-enyl]-1,2-dimethyl-4,5,6,7-tetrahydro-1,3-diazepine
SMILESCC1=NC(C/C=C/F)CCCN1C
InChIInChI=1S/C10H17FN2/c1-9-12-10(5-3-7-11)6-4-8-13(9)2/h3,7,10H,4-6,8H2,1-2H3/b7-3+
InChIKeyPWKCCSREZVVCQE-XVNBXDOJSA-N
MW184.26 g/mol
LogP2.37
Rot. Bonds2

About 4-[(E)-3-fluoroprop-2-enyl]-1,2-dimethyl-4,5,6,7-tetrahydro-1,3-diazepine

4-[(E)-3-fluoroprop-2-enyl]-1,2-dimethyl-4,5,6,7-tetrahydro-1,3-diazepine (PubChem CID 167169508) has the molecular formula C10H17FN2 and a molecular weight of 184.26 g/mol. Its IUPAC name is 4-[(E)-3-fluoroprop-2-enyl]-1,2-dimethyl-4,5,6,7-tetrahydro-1,3-diazepine.

Molecular Properties

Compound Name4-[(E)-3-fluoroprop-2-enyl]-1,2-dimethyl-4,5,6,7-tetrahydro-1,3-diazepine
PubChem CID167169508
Molecular FormulaC10H17FN2
Molecular Weight184.26 g/mol
Exact Mass184.14
IUPAC Name4-[(E)-3-fluoroprop-2-enyl]-1,2-dimethyl-4,5,6,7-tetrahydro-1,3-diazepine
SMILESCC1=NC(C/C=C/F)CCCN1C
InChIInChI=1S/C10H17FN2/c1-9-12-10(5-3-7-11)6-4-8-13(9)2/h3,7,10H,4-6,8H2,1-2H3/b7-3+
InChIKeyPWKCCSREZVVCQE-XVNBXDOJSA-N
XLogP2.37
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-fluoroprop-2-enyl]-1,2-dimethyl-4,5,6,7-tetrahydro-1,3-diazepine?
The IUPAC name of 4-[(E)-3-fluoroprop-2-enyl]-1,2-dimethyl-4,5,6,7-tetrahydro-1,3-diazepine (CID 167169508) is 4-[(E)-3-fluoroprop-2-enyl]-1,2-dimethyl-4,5,6,7-tetrahydro-1,3-diazepine.
What is the SMILES notation for 4-[(E)-3-fluoroprop-2-enyl]-1,2-dimethyl-4,5,6,7-tetrahydro-1,3-diazepine?
The canonical SMILES for 4-[(E)-3-fluoroprop-2-enyl]-1,2-dimethyl-4,5,6,7-tetrahydro-1,3-diazepine is CC1=NC(C/C=C/F)CCCN1C.
What is the InChIKey of 4-[(E)-3-fluoroprop-2-enyl]-1,2-dimethyl-4,5,6,7-tetrahydro-1,3-diazepine?
The InChIKey is PWKCCSREZVVCQE-XVNBXDOJSA-N. The full InChI is InChI=1S/C10H17FN2/c1-9-12-10(5-3-7-11)6-4-8-13(9)2/h3,7,10H,4-6,8H2,1-2H3/b7-3+.
What are the key properties of 4-[(E)-3-fluoroprop-2-enyl]-1,2-dimethyl-4,5,6,7-tetrahydro-1,3-diazepine?
4-[(E)-3-fluoroprop-2-enyl]-1,2-dimethyl-4,5,6,7-tetrahydro-1,3-diazepine has a molecular weight of 184.26 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-fluoroprop-2-enyl]-1,2-dimethyl-4,5,6,7-tetrahydro-1,3-diazepine is sourced from PubChem (CID 167169508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).