(3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine

C29H54F2N2 — CID 134423406

IUPAC(3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine
SMILESC=CCC(CC)C(C)C(N)(NCC)/C(=C\C1CCC(C(CCC)C(F)CCC)CC1F)CC
InChIInChI=1S/C29H54F2N2/c1-8-14-22(11-4)21(7)29(32,33-13-6)25(12-5)19-24-18-17-23(20-28(24)31)26(15-9-2)27(30)16-10-3/h8,19,21-24,26-28,33H,1,9-18,20,32H2,2-7H3/b25-19-
InChIKeyLRXGLMGLEFFAJR-PLRJNAJWSA-N
MW468.76 g/mol
LogP8.13
Rot. Bonds16

About (3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine

(3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine (PubChem CID 134423406) has the molecular formula C29H54F2N2 and a molecular weight of 468.76 g/mol. Its IUPAC name is (3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine.

Molecular Properties

Compound Name(3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine
PubChem CID134423406
Molecular FormulaC29H54F2N2
Molecular Weight468.76 g/mol
Exact Mass468.43
IUPAC Name(3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine
SMILESC=CCC(CC)C(C)C(N)(NCC)/C(=C\C1CCC(C(CCC)C(F)CCC)CC1F)CC
InChIInChI=1S/C29H54F2N2/c1-8-14-22(11-4)21(7)29(32,33-13-6)25(12-5)19-24-18-17-23(20-28(24)31)26(15-9-2)27(30)16-10-3/h8,19,21-24,26-28,33H,1,9-18,20,32H2,2-7H3/b25-19-
InChIKeyLRXGLMGLEFFAJR-PLRJNAJWSA-N
XLogP8.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine?
The IUPAC name of (3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine (CID 134423406) is (3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine.
What is the SMILES notation for (3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine?
The canonical SMILES for (3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine is C=CCC(CC)C(C)C(N)(NCC)/C(=C\C1CCC(C(CCC)C(F)CCC)CC1F)CC.
What is the InChIKey of (3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine?
The InChIKey is LRXGLMGLEFFAJR-PLRJNAJWSA-N. The full InChI is InChI=1S/C29H54F2N2/c1-8-14-22(11-4)21(7)29(32,33-13-6)25(12-5)19-24-18-17-23(20-28(24)31)26(15-9-2)27(30)16-10-3/h8,19,21-24,26-28,33H,1,9-18,20,32H2,2-7H3/b25-19-.
What are the key properties of (3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine?
(3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine has a molecular weight of 468.76 g/mol, XLogP of 8.13, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-N',6-diethyl-3-[[2-fluoro-4-(5-fluorooctan-4-yl)cyclohexyl]methylidene]-5-methylnon-8-ene-4,4-diamine is sourced from PubChem (CID 134423406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).