1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine

C16H12F3N5O — CID 174115700

IUPAC1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine
SMILES[H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc3[nH]ncc3c2c2c1CCO2
InChIInChI=1S/C16H12F3N5O/c17-16(18,19)15(21)8(5-20)13-7-3-4-25-14(7)12-9-6-22-24-10(9)1-2-11(12)23-13/h1-2,5-6,20H,3-4,21H2,(H,22,24)/b15-8?,20-5+
InChIKeyJBQLRYWUNJOQFC-JYVFFIAKSA-N
MW347.30 g/mol
LogP2.93
Rot. Bonds2

About 1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine

1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine (PubChem CID 174115700) has the molecular formula C16H12F3N5O and a molecular weight of 347.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine
PubChem CID174115700
Molecular FormulaC16H12F3N5O
Molecular Weight347.30 g/mol
Exact Mass347.10
IUPAC Name1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine
SMILES[H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc3[nH]ncc3c2c2c1CCO2
InChIInChI=1S/C16H12F3N5O/c17-16(18,19)15(21)8(5-20)13-7-3-4-25-14(7)12-9-6-22-24-10(9)1-2-11(12)23-13/h1-2,5-6,20H,3-4,21H2,(H,22,24)/b15-8?,20-5+
InChIKeyJBQLRYWUNJOQFC-JYVFFIAKSA-N
XLogP2.93
TPSA100.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine with MolForge

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Related Compounds

1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine
CID 174084881
1,1,1-trifluoro-4-imino-3-(9-methyl-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)but-2-en-2-amine
CID 174085156
2-hydrazinylidene-2-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)ethanimine
CID 174085163
5-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-10-methanimidoyl-3-propan-2-yl-2,4-dihydro-1H-benzo[c][2,7]naphthyridin-9-amine
CID 174116549
6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-2,8-diamine
CID 174085169
2-[2-amino-6-(3-amino-4,4,4-trifluoro-1-iminobut-2-en-2-yl)-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-imino-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 174084931
11-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene
CID 150409843
4-imino-3-(1-methyl-8,9,10,11-tetrahydro-2H-indazolo[5,4-c][2,7]naphthyridin-7-yl)but-2-en-2-amine
CID 174084936
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyrazole-5-carboxamide
CID 155151663
N'-hydroxy-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzenecarboximidamide
CID 142445480
7-(2H-triazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine
CID 150584799
9-(4-methylpiperazin-1-yl)-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline
CID 155151602

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine (CID 174115700) is 1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine is [H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc3[nH]ncc3c2c2c1CCO2.
What is the InChIKey of 1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine?
The InChIKey is JBQLRYWUNJOQFC-JYVFFIAKSA-N. The full InChI is InChI=1S/C16H12F3N5O/c17-16(18,19)15(21)8(5-20)13-7-3-4-25-14(7)12-9-6-22-24-10(9)1-2-11(12)23-13/h1-2,5-6,20H,3-4,21H2,(H,22,24)/b15-8?,20-5+.
What are the key properties of 1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine?
1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine has a molecular weight of 347.30 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-imino-3-(3-oxa-8,13,14-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),7,10,12(16),14-hexaen-7-yl)but-2-en-2-amine is sourced from PubChem (CID 174115700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).