ethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium

C20H25F3N3U- — CID 167492987

IUPACethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium
SMILESCC.CC.NC1=c2cnccc2=C(c2[c-]cc(C(F)(F)F)cc2)NCC1.[U]
InChIInChI=1S/C16H13F3N3.2C2H6.U/c17-16(18,19)11-3-1-10(2-4-11)15-12-5-7-21-9-13(12)14(20)6-8-22-15;2*1-2;/h1,3-5,7,9,22H,6,8,20H2;2*1-2H3;/q-1;;;
InChIKeyCLZHNBPTISJFRS-UHFFFAOYSA-N
MW602.46 g/mol
LogP3.17
Rot. Bonds1

About ethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium

ethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium (PubChem CID 167492987) has the molecular formula C20H25F3N3U- and a molecular weight of 602.46 g/mol. Its IUPAC name is ethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium.

Molecular Properties

Compound Nameethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium
PubChem CID167492987
Molecular FormulaC20H25F3N3U-
Molecular Weight602.46 g/mol
Exact Mass602.25
IUPAC Nameethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium
SMILESCC.CC.NC1=c2cnccc2=C(c2[c-]cc(C(F)(F)F)cc2)NCC1.[U]
InChIInChI=1S/C16H13F3N3.2C2H6.U/c17-16(18,19)11-3-1-10(2-4-11)15-12-5-7-21-9-13(12)14(20)6-8-22-15;2*1-2;/h1,3-5,7,9,22H,6,8,20H2;2*1-2H3;/q-1;;;
InChIKeyCLZHNBPTISJFRS-UHFFFAOYSA-N
XLogP3.17
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine
CID 130321334
difluoromethane;(E)-4-[[(E)-2-methyl-3-(propylideneamino)-1-[4-(trifluoromethyl)benzene-6-id-1-yl]prop-2-enylidene]amino]-N-propylbut-2-en-2-amine;uranium(2+)
CID 167492539
ethane;methylcyclobutane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium
CID 167492937
ethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium
CID 167493311
(3E,5Z)-N,N-diethyl-5-[6-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-1,2-dihydropyridin-3-ylidene]penta-1,3-dien-3-amine
CID 173518248
(4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine
CID 174097133
(1E,4Z)-4-N-[(E)-5,5-difluoro-4-methylidene-2-[(Z)-prop-1-enyl]hex-2-enyl]-1-(ethylideneamino)-2-N,2-N-dimethyl-3-methylidenehepta-1,4-diene-2,4-diamine
CID 143346416
5-(difluoromethyl)-N-[(5Z)-7-methyliminonona-2,5-dien-4-yl]cyclohepta-1,3,5-trien-1-amine
CID 143431231
(E,1E)-1-(7-methylidene-6H-pyrrolo[2,3-c]pyridin-3-ylidene)-N-prop-1-en-2-yl-2-(trifluoromethyl)but-2-en-1-amine
CID 171102686

Frequently Asked Questions

What is the IUPAC name of ethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium?
The IUPAC name of ethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium (CID 167492987) is ethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium.
What is the SMILES notation for ethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium?
The canonical SMILES for ethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium is CC.CC.NC1=c2cnccc2=C(c2[c-]cc(C(F)(F)F)cc2)NCC1.[U].
What is the InChIKey of ethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium?
The InChIKey is CLZHNBPTISJFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N3.2C2H6.U/c17-16(18,19)11-3-1-10(2-4-11)15-12-5-7-21-9-13(12)14(20)6-8-22-15;2*1-2;/h1,3-5,7,9,22H,6,8,20H2;2*1-2H3;/q-1;;;.
What are the key properties of ethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium?
ethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium has a molecular weight of 602.46 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium is sourced from PubChem (CID 167492987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).