(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine

C17H25F4N — CID 143682667

IUPAC(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine
SMILESC=C(NCC(C)/C=C\C/C(F)=C(\CC)C(F)(F)F)/C(C)=C/C
InChIInChI=1S/C17H25F4N/c1-6-13(4)14(5)22-11-12(3)9-8-10-16(18)15(7-2)17(19,20)21/h6,8-9,12,22H,5,7,10-11H2,1-4H3/b9-8-,13-6+,16-15-
InChIKeyQNUBWKSISDFSLG-AOCAGKJESA-N
MW319.39 g/mol
LogP5.83
Rot. Bonds8

About (3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine

(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine (PubChem CID 143682667) has the molecular formula C17H25F4N and a molecular weight of 319.39 g/mol. Its IUPAC name is (3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine.

Molecular Properties

Compound Name(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine
PubChem CID143682667
Molecular FormulaC17H25F4N
Molecular Weight319.39 g/mol
Exact Mass319.19
IUPAC Name(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine
SMILESC=C(NCC(C)/C=C\C/C(F)=C(\CC)C(F)(F)F)/C(C)=C/C
InChIInChI=1S/C17H25F4N/c1-6-13(4)14(5)22-11-12(3)9-8-10-16(18)15(7-2)17(19,20)21/h6,8-9,12,22H,5,7,10-11H2,1-4H3/b9-8-,13-6+,16-15-
InChIKeyQNUBWKSISDFSLG-AOCAGKJESA-N
XLogP5.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.39
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine?
The IUPAC name of (3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine (CID 143682667) is (3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine.
What is the SMILES notation for (3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine?
The canonical SMILES for (3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine is C=C(NCC(C)/C=C\C/C(F)=C(\CC)C(F)(F)F)/C(C)=C/C.
What is the InChIKey of (3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine?
The InChIKey is QNUBWKSISDFSLG-AOCAGKJESA-N. The full InChI is InChI=1S/C17H25F4N/c1-6-13(4)14(5)22-11-12(3)9-8-10-16(18)15(7-2)17(19,20)21/h6,8-9,12,22H,5,7,10-11H2,1-4H3/b9-8-,13-6+,16-15-.
What are the key properties of (3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine?
(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine has a molecular weight of 319.39 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine is sourced from PubChem (CID 143682667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).