(2Z,4Z,6Z)-2,3-dimethyl-N-[(4Z,6Z)-1,1,1-trifluoro-3-methylideneocta-4,6-dien-2-yl]octa-2,4,6-trien-1-amine;ethane;N-(2-methylprop-2-enyl)hexan-1-amine

C37H71F3N2 — CID 143722173

IUPAC(2Z,4Z,6Z)-2,3-dimethyl-N-[(4Z,6Z)-1,1,1-trifluoro-3-methylideneocta-4,6-dien-2-yl]octa-2,4,6-trien-1-amine;ethane;N-(2-methylprop-2-enyl)hexan-1-amine
SMILESC=C(/C=C\C=C/C)C(NC/C(C)=C(C)\C=C/C=C\C)C(F)(F)F.C=C(C)CNCCCCCC.CC.CC.CC.CC
InChIInChI=1S/C19H26F3N.C10H21N.4C2H6/c1-6-8-10-12-15(3)17(5)14-23-18(19(20,21)22)16(4)13-11-9-7-2;1-4-5-6-7-8-11-9-10(2)3;4*1-2/h6-13,18,23H,4,14H2,1-3,5H3;11H,2,4-9H2,1,3H3;4*1-2H3/b8-6-,9-7-,12-10-,13-11-,17-15-;;;;;
InChIKeyWTGRICALESIQRR-GSEJGLIVSA-N
MW600.98 g/mol
LogP12.50
Rot. Bonds15

About (2Z,4Z,6Z)-2,3-dimethyl-N-[(4Z,6Z)-1,1,1-trifluoro-3-methylideneocta-4,6-dien-2-yl]octa-2,4,6-trien-1-amine;ethane;N-(2-methylprop-2-enyl)hexan-1-amine

(2Z,4Z,6Z)-2,3-dimethyl-N-[(4Z,6Z)-1,1,1-trifluoro-3-methylideneocta-4,6-dien-2-yl]octa-2,4,6-trien-1-amine;ethane;N-(2-methylprop-2-enyl)hexan-1-amine (PubChem CID 143722173) has the molecular formula C37H71F3N2 and a molecular weight of 600.98 g/mol. Its IUPAC name is (2Z,4Z,6Z)-2,3-dimethyl-N-[(4Z,6Z)-1,1,1-trifluoro-3-methylideneocta-4,6-dien-2-yl]octa-2,4,6-trien-1-amine;ethane;N-(2-methylprop-2-enyl)hexan-1-amine.

Molecular Properties

Compound Name(2Z,4Z,6Z)-2,3-dimethyl-N-[(4Z,6Z)-1,1,1-trifluoro-3-methylideneocta-4,6-dien-2-yl]octa-2,4,6-trien-1-amine;ethane;N-(2-methylprop-2-enyl)hexan-1-amine
PubChem CID143722173
Molecular FormulaC37H71F3N2
Molecular Weight600.98 g/mol
Exact Mass600.56
IUPAC Name(2Z,4Z,6Z)-2,3-dimethyl-N-[(4Z,6Z)-1,1,1-trifluoro-3-methylideneocta-4,6-dien-2-yl]octa-2,4,6-trien-1-amine;ethane;N-(2-methylprop-2-enyl)hexan-1-amine
SMILESC=C(/C=C\C=C/C)C(NC/C(C)=C(C)\C=C/C=C\C)C(F)(F)F.C=C(C)CNCCCCCC.CC.CC.CC.CC
InChIInChI=1S/C19H26F3N.C10H21N.4C2H6/c1-6-8-10-12-15(3)17(5)14-23-18(19(20,21)22)16(4)13-11-9-7-2;1-4-5-6-7-8-11-9-10(2)3;4*1-2/h6-13,18,23H,4,14H2,1-3,5H3;11H,2,4-9H2,1,3H3;4*1-2H3/b8-6-,9-7-,12-10-,13-11-,17-15-;;;;;
InChIKeyWTGRICALESIQRR-GSEJGLIVSA-N
XLogP12.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.98
LogP ≤ 512.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2Z,4Z,6Z)-2,3-dimethyl-N-[(4Z,6Z)-1,1,1-trifluoro-3-methylideneocta-4,6-dien-2-yl]octa-2,4,6-trien-1-amine;ethane;N-(2-methylprop-2-enyl)hexan-1-amine?
The IUPAC name of (2Z,4Z,6Z)-2,3-dimethyl-N-[(4Z,6Z)-1,1,1-trifluoro-3-methylideneocta-4,6-dien-2-yl]octa-2,4,6-trien-1-amine;ethane;N-(2-methylprop-2-enyl)hexan-1-amine (CID 143722173) is (2Z,4Z,6Z)-2,3-dimethyl-N-[(4Z,6Z)-1,1,1-trifluoro-3-methylideneocta-4,6-dien-2-yl]octa-2,4,6-trien-1-amine;ethane;N-(2-methylprop-2-enyl)hexan-1-amine.
What is the SMILES notation for (2Z,4Z,6Z)-2,3-dimethyl-N-[(4Z,6Z)-1,1,1-trifluoro-3-methylideneocta-4,6-dien-2-yl]octa-2,4,6-trien-1-amine;ethane;N-(2-methylprop-2-enyl)hexan-1-amine?
The canonical SMILES for (2Z,4Z,6Z)-2,3-dimethyl-N-[(4Z,6Z)-1,1,1-trifluoro-3-methylideneocta-4,6-dien-2-yl]octa-2,4,6-trien-1-amine;ethane;N-(2-methylprop-2-enyl)hexan-1-amine is C=C(/C=C\C=C/C)C(NC/C(C)=C(C)\C=C/C=C\C)C(F)(F)F.C=C(C)CNCCCCCC.CC.CC.CC.CC.
What is the InChIKey of (2Z,4Z,6Z)-2,3-dimethyl-N-[(4Z,6Z)-1,1,1-trifluoro-3-methylideneocta-4,6-dien-2-yl]octa-2,4,6-trien-1-amine;ethane;N-(2-methylprop-2-enyl)hexan-1-amine?
The InChIKey is WTGRICALESIQRR-GSEJGLIVSA-N. The full InChI is InChI=1S/C19H26F3N.C10H21N.4C2H6/c1-6-8-10-12-15(3)17(5)14-23-18(19(20,21)22)16(4)13-11-9-7-2;1-4-5-6-7-8-11-9-10(2)3;4*1-2/h6-13,18,23H,4,14H2,1-3,5H3;11H,2,4-9H2,1,3H3;4*1-2H3/b8-6-,9-7-,12-10-,13-11-,17-15-;;;;;.
What are the key properties of (2Z,4Z,6Z)-2,3-dimethyl-N-[(4Z,6Z)-1,1,1-trifluoro-3-methylideneocta-4,6-dien-2-yl]octa-2,4,6-trien-1-amine;ethane;N-(2-methylprop-2-enyl)hexan-1-amine?
(2Z,4Z,6Z)-2,3-dimethyl-N-[(4Z,6Z)-1,1,1-trifluoro-3-methylideneocta-4,6-dien-2-yl]octa-2,4,6-trien-1-amine;ethane;N-(2-methylprop-2-enyl)hexan-1-amine has a molecular weight of 600.98 g/mol, XLogP of 12.50, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6Z)-2,3-dimethyl-N-[(4Z,6Z)-1,1,1-trifluoro-3-methylideneocta-4,6-dien-2-yl]octa-2,4,6-trien-1-amine;ethane;N-(2-methylprop-2-enyl)hexan-1-amine is sourced from PubChem (CID 143722173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).