[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[3,5-bis(trifluoromethyl)phenoxy]azanium

C20H17F6N2O2+ — CID 155703784

IUPAC[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[3,5-bis(trifluoromethyl)phenoxy]azanium
SMILESNC(=O)/C=C/c1ccc2c(c1)CCC2[NH2+]Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N2O2/c21-19(22,23)13-8-14(20(24,25)26)10-15(9-13)30-28-17-5-3-12-7-11(1-4-16(12)17)2-6-18(27)29/h1-2,4,6-10,17,28H,3,5H2,(H2,27,29)/p+1/b6-2+
InChIKeyOKPXMLWDMNJEFZ-QHHAFSJGSA-O
MW431.36 g/mol
LogP3.77
Rot. Bonds5

About [5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[3,5-bis(trifluoromethyl)phenoxy]azanium

[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[3,5-bis(trifluoromethyl)phenoxy]azanium (PubChem CID 155703784) has the molecular formula C20H17F6N2O2+ and a molecular weight of 431.36 g/mol. Its IUPAC name is [5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[3,5-bis(trifluoromethyl)phenoxy]azanium.

Molecular Properties

Compound Name[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[3,5-bis(trifluoromethyl)phenoxy]azanium
PubChem CID155703784
Molecular FormulaC20H17F6N2O2+
Molecular Weight431.36 g/mol
Exact Mass431.12
IUPAC Name[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[3,5-bis(trifluoromethyl)phenoxy]azanium
SMILESNC(=O)/C=C/c1ccc2c(c1)CCC2[NH2+]Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N2O2/c21-19(22,23)13-8-14(20(24,25)26)10-15(9-13)30-28-17-5-3-12-7-11(1-4-16(12)17)2-6-18(27)29/h1-2,4,6-10,17,28H,3,5H2,(H2,27,29)/p+1/b6-2+
InChIKeyOKPXMLWDMNJEFZ-QHHAFSJGSA-O
XLogP3.77
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181081
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155169023
(E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-hydroxyprop-2-enamide
CID 155181080
(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 165024556
(E)-3-[1-[(4-methoxyphenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 155181335
(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164993011
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 155181037
N-[6-[(E)-4-hydroxy-3-oxobut-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 165012858
N-[5-[(E)-3-(2-amino-4-fluoroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 155168303
3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 69489696
3-[3-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482204
2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 155168746

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[3,5-bis(trifluoromethyl)phenoxy]azanium?
The IUPAC name of [5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[3,5-bis(trifluoromethyl)phenoxy]azanium (CID 155703784) is [5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[3,5-bis(trifluoromethyl)phenoxy]azanium.
What is the SMILES notation for [5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[3,5-bis(trifluoromethyl)phenoxy]azanium?
The canonical SMILES for [5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[3,5-bis(trifluoromethyl)phenoxy]azanium is NC(=O)/C=C/c1ccc2c(c1)CCC2[NH2+]Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[3,5-bis(trifluoromethyl)phenoxy]azanium?
The InChIKey is OKPXMLWDMNJEFZ-QHHAFSJGSA-O. The full InChI is InChI=1S/C20H16F6N2O2/c21-19(22,23)13-8-14(20(24,25)26)10-15(9-13)30-28-17-5-3-12-7-11(1-4-16(12)17)2-6-18(27)29/h1-2,4,6-10,17,28H,3,5H2,(H2,27,29)/p+1/b6-2+.
What are the key properties of [5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[3,5-bis(trifluoromethyl)phenoxy]azanium?
[5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[3,5-bis(trifluoromethyl)phenoxy]azanium has a molecular weight of 431.36 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-3-amino-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[3,5-bis(trifluoromethyl)phenoxy]azanium is sourced from PubChem (CID 155703784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).