5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine

C16H16FN3 — CID 174416816

IUPAC5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine
SMILESCN1CC(N)N=C(c2cccc(F)c2)c2ccccc21
InChIInChI=1S/C16H16FN3/c1-20-10-15(18)19-16(11-5-4-6-12(17)9-11)13-7-2-3-8-14(13)20/h2-9,15H,10,18H2,1H3
InChIKeyLUDWLKVFAYVGFC-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.40
Rot. Bonds1

About 5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine

5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine (PubChem CID 174416816) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine.

Molecular Properties

Compound Name5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine
PubChem CID174416816
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine
SMILESCN1CC(N)N=C(c2cccc(F)c2)c2ccccc21
InChIInChI=1S/C16H16FN3/c1-20-10-15(18)19-16(11-5-4-6-12(17)9-11)13-7-2-3-8-14(13)20/h2-9,15H,10,18H2,1H3
InChIKeyLUDWLKVFAYVGFC-UHFFFAOYSA-N
XLogP2.40
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine?
The IUPAC name of 5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine (CID 174416816) is 5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine.
What is the SMILES notation for 5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine?
The canonical SMILES for 5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine is CN1CC(N)N=C(c2cccc(F)c2)c2ccccc21.
What is the InChIKey of 5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine?
The InChIKey is LUDWLKVFAYVGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3/c1-20-10-15(18)19-16(11-5-4-6-12(17)9-11)13-7-2-3-8-14(13)20/h2-9,15H,10,18H2,1H3.
What are the key properties of 5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine?
5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine has a molecular weight of 269.32 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-3-amine is sourced from PubChem (CID 174416816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).