3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine

C18H33FN2 — CID 172847712

IUPAC3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine
SMILESCCCCCCNC1(CCCCCC)C=CC(N)=CC1F
InChIInChI=1S/C18H33FN2/c1-3-5-7-9-12-18(21-14-10-8-6-4-2)13-11-16(20)15-17(18)19/h11,13,15,17,21H,3-10,12,14,20H2,1-2H3
InChIKeyXQOYDZVVHPGBHJ-UHFFFAOYSA-N
MW296.47 g/mol
LogP4.62
Rot. Bonds11

About 3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine

3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine (PubChem CID 172847712) has the molecular formula C18H33FN2 and a molecular weight of 296.47 g/mol. Its IUPAC name is 3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine
PubChem CID172847712
Molecular FormulaC18H33FN2
Molecular Weight296.47 g/mol
Exact Mass296.26
IUPAC Name3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine
SMILESCCCCCCNC1(CCCCCC)C=CC(N)=CC1F
InChIInChI=1S/C18H33FN2/c1-3-5-7-9-12-18(21-14-10-8-6-4-2)13-11-16(20)15-17(18)19/h11,13,15,17,21H,3-10,12,14,20H2,1-2H3
InChIKeyXQOYDZVVHPGBHJ-UHFFFAOYSA-N
XLogP4.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.47
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine (CID 172847712) is 3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine is CCCCCCNC1(CCCCCC)C=CC(N)=CC1F.
What is the InChIKey of 3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine?
The InChIKey is XQOYDZVVHPGBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33FN2/c1-3-5-7-9-12-18(21-14-10-8-6-4-2)13-11-16(20)15-17(18)19/h11,13,15,17,21H,3-10,12,14,20H2,1-2H3.
What are the key properties of 3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine?
3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine has a molecular weight of 296.47 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-N,4-dihexylcyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 172847712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).