1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C12H17FN2 — CID 81114013

IUPAC1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESFCCCN1CCNCc2ccccc21
InChIInChI=1S/C12H17FN2/c13-6-3-8-15-9-7-14-10-11-4-1-2-5-12(11)15/h1-2,4-5,14H,3,6-10H2
InChIKeyREZWEQRRYYQQPK-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.96
Rot. Bonds3

About 1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 81114013) has the molecular formula C12H17FN2 and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID81114013
Molecular FormulaC12H17FN2
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC Name1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESFCCCN1CCNCc2ccccc21
InChIInChI=1S/C12H17FN2/c13-6-3-8-15-9-7-14-10-11-4-1-2-5-12(11)15/h1-2,4-5,14H,3,6-10H2
InChIKeyREZWEQRRYYQQPK-UHFFFAOYSA-N
XLogP1.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanol;dihydrochloride
CID 22238015
1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101061
2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile
CID 65255369
1-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101229
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol
CID 63100698
N,N-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide
CID 63101352
N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide
CID 63101501
3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile
CID 63101547
1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 103815443
1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 103815442
1-(3-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 76982315
1-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101553

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 81114013) is 1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is FCCCN1CCNCc2ccccc21.
What is the InChIKey of 1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is REZWEQRRYYQQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2/c13-6-3-8-15-9-7-14-10-11-4-1-2-5-12(11)15/h1-2,4-5,14H,3,6-10H2.
What are the key properties of 1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 208.28 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 81114013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).