5-fluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine

C6H11FN2 — CID 58801114

IUPAC5-fluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESCC1=NCC(F)CCN1
InChIInChI=1S/C6H11FN2/c1-5-8-3-2-6(7)4-9-5/h6H,2-4H2,1H3,(H,8,9)
InChIKeyJJAQILVALVDFHU-UHFFFAOYSA-N
MW130.17 g/mol
LogP0.74
Rot. Bonds

About 5-fluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine

5-fluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine (PubChem CID 58801114) has the molecular formula C6H11FN2 and a molecular weight of 130.17 g/mol. Its IUPAC name is 5-fluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine.

Molecular Properties

Compound Name5-fluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine
PubChem CID58801114
Molecular FormulaC6H11FN2
Molecular Weight130.17 g/mol
Exact Mass130.09
IUPAC Name5-fluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESCC1=NCC(F)CCN1
InChIInChI=1S/C6H11FN2/c1-5-8-3-2-6(7)4-9-5/h6H,2-4H2,1H3,(H,8,9)
InChIKeyJJAQILVALVDFHU-UHFFFAOYSA-N
XLogP0.74
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-1,4,5,6-tetrahydropyrimidine
CID 2771917
Ethanimidamide, N,N'-dibutyl-
CID 11194584
N,N'-dipropylethanimidamide
CID 12021308
5-Fluoro-2-methyl-1,4,5,6-tetrahydropyrimidine
CID 58719934
5,6-difluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine
CID 58801089
5,5-difluoro-2-methyl-4,6-dihydro-1H-pyrimidine
CID 58801098
N-ethyl-N'-(3-fluoropropyl)propanimidamide
CID 123547980
N-(2-fluoropropyl)-N'-methylethanimidamide
CID 134514341
ethane;N'-methyl-N-(2,2,2-trifluoroethyl)ethanimidamide
CID 143284047
N'-methyl-N-(3,3,3-trifluoropropyl)ethanimidamide
CID 143692266
Ethanimidoyl(4,4,4-trifluorobutyl)azanium
CID 146855808
5,5-difluoro-2-methyl-4,6-dihydro-1H-pyrimidine;ethane
CID 156753723

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The IUPAC name of 5-fluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine (CID 58801114) is 5-fluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine.
What is the SMILES notation for 5-fluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The canonical SMILES for 5-fluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine is CC1=NCC(F)CCN1.
What is the InChIKey of 5-fluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The InChIKey is JJAQILVALVDFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FN2/c1-5-8-3-2-6(7)4-9-5/h6H,2-4H2,1H3,(H,8,9).
What are the key properties of 5-fluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine?
5-fluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine has a molecular weight of 130.17 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine is sourced from PubChem (CID 58801114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).