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

C29H54F4N2 — CID 143682666

IUPACcyclopentanamine;ethane;(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine;prop-1-ene
SMILESC=C(NCC(C)/C=C\C/C(F)=C(\CC)C(F)(F)F)/C(C)=C/C.C=CC.CC.CC.NC1CCCC1
InChIInChI=1S/C17H25F4N.C5H11N.C3H6.2C2H6/c1-6-13(4)14(5)22-11-12(3)9-8-10-16(18)15(7-2)17(19,20)21;6-5-3-1-2-4-5;1-3-2;2*1-2/h6,8-9,12,22H,5,7,10-11H2,1-4H3;5H,1-4,6H2;3H,1H2,2H3;2*1-2H3/b9-8-,13-6+,16-15-;;;;
InChIKeyTXWUNCDBMFMNGE-RITICDHUSA-N
MW506.76 g/mol
LogP9.97
Rot. Bonds8

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

cyclopentanamine;ethane;(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine;prop-1-ene (PubChem CID 143682666) has the molecular formula C29H54F4N2 and a molecular weight of 506.76 g/mol. Its IUPAC name is cyclopentanamine;ethane;(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine;prop-1-ene.

Molecular Properties

Compound Namecyclopentanamine;ethane;(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine;prop-1-ene
PubChem CID143682666
Molecular FormulaC29H54F4N2
Molecular Weight506.76 g/mol
Exact Mass506.42
IUPAC Namecyclopentanamine;ethane;(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine;prop-1-ene
SMILESC=C(NCC(C)/C=C\C/C(F)=C(\CC)C(F)(F)F)/C(C)=C/C.C=CC.CC.CC.NC1CCCC1
InChIInChI=1S/C17H25F4N.C5H11N.C3H6.2C2H6/c1-6-13(4)14(5)22-11-12(3)9-8-10-16(18)15(7-2)17(19,20)21;6-5-3-1-2-4-5;1-3-2;2*1-2/h6,8-9,12,22H,5,7,10-11H2,1-4H3;5H,1-4,6H2;3H,1H2,2H3;2*1-2H3/b9-8-,13-6+,16-15-;;;;
InChIKeyTXWUNCDBMFMNGE-RITICDHUSA-N
XLogP9.97
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 59.97
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 cyclopentanamine;ethane;(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine;prop-1-ene?
The IUPAC name of cyclopentanamine;ethane;(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine;prop-1-ene (CID 143682666) is cyclopentanamine;ethane;(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine;prop-1-ene.
What is the SMILES notation for cyclopentanamine;ethane;(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine;prop-1-ene?
The canonical SMILES for cyclopentanamine;ethane;(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine;prop-1-ene is C=C(NCC(C)/C=C\C/C(F)=C(\CC)C(F)(F)F)/C(C)=C/C.C=CC.CC.CC.NC1CCCC1.
What is the InChIKey of cyclopentanamine;ethane;(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine;prop-1-ene?
The InChIKey is TXWUNCDBMFMNGE-RITICDHUSA-N. The full InChI is InChI=1S/C17H25F4N.C5H11N.C3H6.2C2H6/c1-6-13(4)14(5)22-11-12(3)9-8-10-16(18)15(7-2)17(19,20)21;6-5-3-1-2-4-5;1-3-2;2*1-2/h6,8-9,12,22H,5,7,10-11H2,1-4H3;5H,1-4,6H2;3H,1H2,2H3;2*1-2H3/b9-8-,13-6+,16-15-;;;;.
What are the key properties of cyclopentanamine;ethane;(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine;prop-1-ene?
cyclopentanamine;ethane;(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine;prop-1-ene has a molecular weight of 506.76 g/mol, XLogP of 9.97, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentanamine;ethane;(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine;prop-1-ene is sourced from PubChem (CID 143682666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).