(3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine

C18H33FN2 — CID 170242542

IUPAC(3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine
SMILESC=C/C=C\NC(C(C(=CCC)CF)[C@H](N)CC)[C@H](C)CC
InChIInChI=1S/C18H33FN2/c1-6-10-12-21-18(14(5)8-3)17(16(20)9-4)15(13-19)11-7-2/h6,10-12,14,16-18,21H,1,7-9,13,20H2,2-5H3/b12-10-,15-11?/t14-,16-,17?,18?/m1/s1
InChIKeyXNLJCYNFHIYAGG-CIKRGAAWSA-N
MW296.47 g/mol
LogP4.35
Rot. Bonds11

About (3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine

(3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine (PubChem CID 170242542) has the molecular formula C18H33FN2 and a molecular weight of 296.47 g/mol. Its IUPAC name is (3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine.

Molecular Properties

Compound Name(3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine
PubChem CID170242542
Molecular FormulaC18H33FN2
Molecular Weight296.47 g/mol
Exact Mass296.26
IUPAC Name(3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine
SMILESC=C/C=C\NC(C(C(=CCC)CF)[C@H](N)CC)[C@H](C)CC
InChIInChI=1S/C18H33FN2/c1-6-10-12-21-18(14(5)8-3)17(16(20)9-4)15(13-19)11-7-2/h6,10-12,14,16-18,21H,1,7-9,13,20H2,2-5H3/b12-10-,15-11?/t14-,16-,17?,18?/m1/s1
InChIKeyXNLJCYNFHIYAGG-CIKRGAAWSA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine?
The IUPAC name of (3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine (CID 170242542) is (3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine.
What is the SMILES notation for (3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine?
The canonical SMILES for (3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine is C=C/C=C\NC(C(C(=CCC)CF)[C@H](N)CC)[C@H](C)CC.
What is the InChIKey of (3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine?
The InChIKey is XNLJCYNFHIYAGG-CIKRGAAWSA-N. The full InChI is InChI=1S/C18H33FN2/c1-6-10-12-21-18(14(5)8-3)17(16(20)9-4)15(13-19)11-7-2/h6,10-12,14,16-18,21H,1,7-9,13,20H2,2-5H3/b12-10-,15-11?/t14-,16-,17?,18?/m1/s1.
What are the key properties of (3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine?
(3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine has a molecular weight of 296.47 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-5-N-[(1Z)-buta-1,3-dienyl]-4-(1-fluoropent-2-en-2-yl)-6-methyloctane-3,5-diamine is sourced from PubChem (CID 170242542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).