2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine

C17H22F4N2 — CID 178040556

IUPAC2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine
SMILESC/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)\N=C\C1=C(N)CCCC1
InChIInChI=1S/C17H22F4N2/c1-3-7-13(17(19,20)21)10-16(14(18)4-2)23-11-12-8-5-6-9-15(12)22/h4,7,10-11H,3,5-6,8-9,22H2,1-2H3/b13-7-,14-4+,16-10+,23-11+
InChIKeyWXVUCKDBDLYFOG-WHFJWURZSA-N
MW330.37 g/mol
LogP5.50
Rot. Bonds5

About 2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine

2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine (PubChem CID 178040556) has the molecular formula C17H22F4N2 and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine.

Molecular Properties

Compound Name2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine
PubChem CID178040556
Molecular FormulaC17H22F4N2
Molecular Weight330.37 g/mol
Exact Mass330.17
IUPAC Name2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine
SMILESC/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)\N=C\C1=C(N)CCCC1
InChIInChI=1S/C17H22F4N2/c1-3-7-13(17(19,20)21)10-16(14(18)4-2)23-11-12-8-5-6-9-15(12)22/h4,7,10-11H,3,5-6,8-9,22H2,1-2H3/b13-7-,14-4+,16-10+,23-11+
InChIKeyWXVUCKDBDLYFOG-WHFJWURZSA-N
XLogP5.50
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.37
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine
CID 130321549
(Z)-4-[(3E,4E,6Z)-3-ethylidene-6-methyl-4-prop-1-en-2-ylocta-1,4,6-trien-2-yl]imino-3-fluorobut-2-en-2-amine
CID 135244533
2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine
CID 163509394
4-[4-(1,1-Difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine
CID 162569566
(4Z)-7-fluoro-3-(3-fluoro-6-methyl-3,4-dihydro-2H-pyridin-5-ylidene)-4-methyl-5-(trifluoromethyl)nona-1,4,8-triene-1,8-diamine
CID 162602019
2-[[(2E,4E,6Z)-3-phosphanyl-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine
CID 178040142
2-[[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine
CID 178040401
2-[[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclopenten-1-amine
CID 178040570

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine?
The IUPAC name of 2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine (CID 178040556) is 2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine.
What is the SMILES notation for 2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine?
The canonical SMILES for 2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine is C/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)\N=C\C1=C(N)CCCC1.
What is the InChIKey of 2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine?
The InChIKey is WXVUCKDBDLYFOG-WHFJWURZSA-N. The full InChI is InChI=1S/C17H22F4N2/c1-3-7-13(17(19,20)21)10-16(14(18)4-2)23-11-12-8-5-6-9-15(12)22/h4,7,10-11H,3,5-6,8-9,22H2,1-2H3/b13-7-,14-4+,16-10+,23-11+.
What are the key properties of 2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine?
2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine has a molecular weight of 330.37 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine is sourced from PubChem (CID 178040556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).