2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole

C18H21F4N — CID 178040050

IUPAC2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole
SMILESC/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)C1=NC2=C(CCCC2)C1
InChIInChI=1S/C18H21F4N/c1-3-7-13(18(20,21)22)11-14(15(19)4-2)17-10-12-8-5-6-9-16(12)23-17/h4,7,11H,3,5-6,8-10H2,1-2H3/b13-7-,14-11+,15-4+
InChIKeyMFZNCUNGUIBCIW-MWLOQFDKSA-N
MW327.37 g/mol
LogP6.36
Rot. Bonds4

About 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole

2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole (PubChem CID 178040050) has the molecular formula C18H21F4N and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole.

Molecular Properties

Compound Name2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole
PubChem CID178040050
Molecular FormulaC18H21F4N
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Name2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole
SMILESC/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)C1=NC2=C(CCCC2)C1
InChIInChI=1S/C18H21F4N/c1-3-7-13(18(20,21)22)11-14(15(19)4-2)17-10-12-8-5-6-9-16(12)23-17/h4,7,11H,3,5-6,8-10H2,1-2H3/b13-7-,14-11+,15-4+
InChIKeyMFZNCUNGUIBCIW-MWLOQFDKSA-N
XLogP6.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.37
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole?
The IUPAC name of 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole (CID 178040050) is 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole.
What is the SMILES notation for 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole?
The canonical SMILES for 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole is C/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)C1=NC2=C(CCCC2)C1.
What is the InChIKey of 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole?
The InChIKey is MFZNCUNGUIBCIW-MWLOQFDKSA-N. The full InChI is InChI=1S/C18H21F4N/c1-3-7-13(18(20,21)22)11-14(15(19)4-2)17-10-12-8-5-6-9-16(12)23-17/h4,7,11H,3,5-6,8-10H2,1-2H3/b13-7-,14-11+,15-4+.
What are the key properties of 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole?
2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole has a molecular weight of 327.37 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole is sourced from PubChem (CID 178040050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).