1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine

C13H23F2N3 — CID 166907548

IUPAC1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine
SMILESCCCC(N)CCC1=CC(C(C)(F)F)=NCNC1
InChIInChI=1S/C13H23F2N3/c1-3-4-11(16)6-5-10-7-12(13(2,14)15)18-9-17-8-10/h7,11,17H,3-6,8-9,16H2,1-2H3
InChIKeyHNLREJQLAGWOON-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.48
Rot. Bonds6

About 1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine

1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine (PubChem CID 166907548) has the molecular formula C13H23F2N3 and a molecular weight of 259.34 g/mol. Its IUPAC name is 1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine.

Molecular Properties

Compound Name1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine
PubChem CID166907548
Molecular FormulaC13H23F2N3
Molecular Weight259.34 g/mol
Exact Mass259.19
IUPAC Name1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine
SMILESCCCC(N)CCC1=CC(C(C)(F)F)=NCNC1
InChIInChI=1S/C13H23F2N3/c1-3-4-11(16)6-5-10-7-12(13(2,14)15)18-9-17-8-10/h7,11,17H,3-6,8-9,16H2,1-2H3
InChIKeyHNLREJQLAGWOON-UHFFFAOYSA-N
XLogP2.48
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine with MolForge

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Related Compounds

N-[1-[(Z)-[(4E)-2-methyl-4-(trifluoromethyl)hexa-1,4-dien-3-ylidene]amino]ethenyl]cyclohexanamine
CID 145242372

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine?
The IUPAC name of 1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine (CID 166907548) is 1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine.
What is the SMILES notation for 1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine?
The canonical SMILES for 1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine is CCCC(N)CCC1=CC(C(C)(F)F)=NCNC1.
What is the InChIKey of 1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine?
The InChIKey is HNLREJQLAGWOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N3/c1-3-4-11(16)6-5-10-7-12(13(2,14)15)18-9-17-8-10/h7,11,17H,3-6,8-9,16H2,1-2H3.
What are the key properties of 1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine?
1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine has a molecular weight of 259.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoroethyl)-2,7-dihydro-1H-1,3-diazepin-6-yl]hexan-3-amine is sourced from PubChem (CID 166907548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).