(6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine

C17H29F3N2 — CID 139471121

IUPAC(6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine
SMILESC=C/C(C)=C(CCC(NC)C(C)NCC(F)(F)F)/C(C)=C\C
InChIInChI=1S/C17H29F3N2/c1-7-12(3)15(13(4)8-2)9-10-16(21-6)14(5)22-11-17(18,19)20/h7-8,14,16,21-22H,1,9-11H2,2-6H3/b13-8-,15-12+
InChIKeyCJMFYEMPCPASKG-RRKOQZBASA-N
MW318.43 g/mol
LogP4.36
Rot. Bonds9

About (6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine

(6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine (PubChem CID 139471121) has the molecular formula C17H29F3N2 and a molecular weight of 318.43 g/mol. Its IUPAC name is (6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine.

Molecular Properties

Compound Name(6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine
PubChem CID139471121
Molecular FormulaC17H29F3N2
Molecular Weight318.43 g/mol
Exact Mass318.23
IUPAC Name(6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine
SMILESC=C/C(C)=C(CCC(NC)C(C)NCC(F)(F)F)/C(C)=C\C
InChIInChI=1S/C17H29F3N2/c1-7-12(3)15(13(4)8-2)9-10-16(21-6)14(5)22-11-17(18,19)20/h7-8,14,16,21-22H,1,9-11H2,2-6H3/b13-8-,15-12+
InChIKeyCJMFYEMPCPASKG-RRKOQZBASA-N
XLogP4.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine?
The IUPAC name of (6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine (CID 139471121) is (6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine.
What is the SMILES notation for (6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine?
The canonical SMILES for (6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine is C=C/C(C)=C(CCC(NC)C(C)NCC(F)(F)F)/C(C)=C\C.
What is the InChIKey of (6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine?
The InChIKey is CJMFYEMPCPASKG-RRKOQZBASA-N. The full InChI is InChI=1S/C17H29F3N2/c1-7-12(3)15(13(4)8-2)9-10-16(21-6)14(5)22-11-17(18,19)20/h7-8,14,16,21-22H,1,9-11H2,2-6H3/b13-8-,15-12+.
What are the key properties of (6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine?
(6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine has a molecular weight of 318.43 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(Z)-but-2-en-2-yl]-3-N,7-dimethyl-2-N-(2,2,2-trifluoroethyl)nona-6,8-diene-2,3-diamine is sourced from PubChem (CID 139471121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).