N'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine

C16H18F2N2 — CID 70499930

IUPACN'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine
SMILESNCCCNC(F)(c1ccccc1)c1ccccc1F
InChIInChI=1S/C16H18F2N2/c17-15-10-5-4-9-14(15)16(18,20-12-6-11-19)13-7-2-1-3-8-13/h1-5,7-10,20H,6,11-12,19H2
InChIKeyYSNZACNBBDPCTI-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.93
Rot. Bonds6

About N'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine

N'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine (PubChem CID 70499930) has the molecular formula C16H18F2N2 and a molecular weight of 276.33 g/mol. Its IUPAC name is N'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine
PubChem CID70499930
Molecular FormulaC16H18F2N2
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC NameN'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine
SMILESNCCCNC(F)(c1ccccc1)c1ccccc1F
InChIInChI=1S/C16H18F2N2/c17-15-10-5-4-9-14(15)16(18,20-12-6-11-19)13-7-2-1-3-8-13/h1-5,7-10,20H,6,11-12,19H2
InChIKeyYSNZACNBBDPCTI-UHFFFAOYSA-N
XLogP2.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine?
The IUPAC name of N'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine (CID 70499930) is N'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine.
What is the SMILES notation for N'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine?
The canonical SMILES for N'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine is NCCCNC(F)(c1ccccc1)c1ccccc1F.
What is the InChIKey of N'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine?
The InChIKey is YSNZACNBBDPCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2/c17-15-10-5-4-9-14(15)16(18,20-12-6-11-19)13-7-2-1-3-8-13/h1-5,7-10,20H,6,11-12,19H2.
What are the key properties of N'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine?
N'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine has a molecular weight of 276.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[fluoro-(2-fluorophenyl)-phenylmethyl]propane-1,3-diamine is sourced from PubChem (CID 70499930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).