(1E,2R)-N-[3-(4-fluorocyclohexa-1,3-dien-1-yl)propyl]-1-hydrazinylidenepropan-2-amine

C12H20FN3 — CID 172940092

IUPAC(1E,2R)-N-[3-(4-fluorocyclohexa-1,3-dien-1-yl)propyl]-1-hydrazinylidenepropan-2-amine
SMILESC[C@H](/C=N/N)NCCCC1=CC=C(F)CC1
InChIInChI=1S/C12H20FN3/c1-10(9-16-14)15-8-2-3-11-4-6-12(13)7-5-11/h4,6,9-10,15H,2-3,5,7-8,14H2,1H3/b16-9+/t10-/m1/s1
InChIKeyVATARAFOKVIAQK-VCBXAZPMSA-N
MW225.31 g/mol
LogP2.26
Rot. Bonds6

About (1E,2R)-N-[3-(4-fluorocyclohexa-1,3-dien-1-yl)propyl]-1-hydrazinylidenepropan-2-amine

(1E,2R)-N-[3-(4-fluorocyclohexa-1,3-dien-1-yl)propyl]-1-hydrazinylidenepropan-2-amine (PubChem CID 172940092) has the molecular formula C12H20FN3 and a molecular weight of 225.31 g/mol. Its IUPAC name is (1E,2R)-N-[3-(4-fluorocyclohexa-1,3-dien-1-yl)propyl]-1-hydrazinylidenepropan-2-amine.

Molecular Properties

Compound Name(1E,2R)-N-[3-(4-fluorocyclohexa-1,3-dien-1-yl)propyl]-1-hydrazinylidenepropan-2-amine
PubChem CID172940092
Molecular FormulaC12H20FN3
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Name(1E,2R)-N-[3-(4-fluorocyclohexa-1,3-dien-1-yl)propyl]-1-hydrazinylidenepropan-2-amine
SMILESC[C@H](/C=N/N)NCCCC1=CC=C(F)CC1
InChIInChI=1S/C12H20FN3/c1-10(9-16-14)15-8-2-3-11-4-6-12(13)7-5-11/h4,6,9-10,15H,2-3,5,7-8,14H2,1H3/b16-9+/t10-/m1/s1
InChIKeyVATARAFOKVIAQK-VCBXAZPMSA-N
XLogP2.26
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-N-(3-imino-2-methylpropyl)cyclohex-3-en-1-amine
CID 123191906
(E)-N-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pent-3-en-1-imine
CID 144815538

Frequently Asked Questions

What is the IUPAC name of (1E,2R)-N-[3-(4-fluorocyclohexa-1,3-dien-1-yl)propyl]-1-hydrazinylidenepropan-2-amine?
The IUPAC name of (1E,2R)-N-[3-(4-fluorocyclohexa-1,3-dien-1-yl)propyl]-1-hydrazinylidenepropan-2-amine (CID 172940092) is (1E,2R)-N-[3-(4-fluorocyclohexa-1,3-dien-1-yl)propyl]-1-hydrazinylidenepropan-2-amine.
What is the SMILES notation for (1E,2R)-N-[3-(4-fluorocyclohexa-1,3-dien-1-yl)propyl]-1-hydrazinylidenepropan-2-amine?
The canonical SMILES for (1E,2R)-N-[3-(4-fluorocyclohexa-1,3-dien-1-yl)propyl]-1-hydrazinylidenepropan-2-amine is C[C@H](/C=N/N)NCCCC1=CC=C(F)CC1.
What is the InChIKey of (1E,2R)-N-[3-(4-fluorocyclohexa-1,3-dien-1-yl)propyl]-1-hydrazinylidenepropan-2-amine?
The InChIKey is VATARAFOKVIAQK-VCBXAZPMSA-N. The full InChI is InChI=1S/C12H20FN3/c1-10(9-16-14)15-8-2-3-11-4-6-12(13)7-5-11/h4,6,9-10,15H,2-3,5,7-8,14H2,1H3/b16-9+/t10-/m1/s1.
What are the key properties of (1E,2R)-N-[3-(4-fluorocyclohexa-1,3-dien-1-yl)propyl]-1-hydrazinylidenepropan-2-amine?
(1E,2R)-N-[3-(4-fluorocyclohexa-1,3-dien-1-yl)propyl]-1-hydrazinylidenepropan-2-amine has a molecular weight of 225.31 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2R)-N-[3-(4-fluorocyclohexa-1,3-dien-1-yl)propyl]-1-hydrazinylidenepropan-2-amine is sourced from PubChem (CID 172940092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).