ethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane

C29H41F4N3 — CID 167492858

IUPACethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane
SMILESCC.CC(F)c1cc(C(F)(F)F)ccc1C1=NCC=C(N)c2cnccc21.CCCCCCC(C)C
InChIInChI=1S/C18H15F4N3.C9H20.C2H6/c1-10(19)14-8-11(18(20,21)22)2-3-12(14)17-13-4-6-24-9-15(13)16(23)5-7-25-17;1-4-5-6-7-8-9(2)3;1-2/h2-6,8-10H,7,23H2,1H3;9H,4-8H2,1-3H3;1-2H3
InChIKeyXHSBDXVLZMUWCU-UHFFFAOYSA-N
MW507.66 g/mol
LogP8.92
Rot. Bonds7

About ethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane

ethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane (PubChem CID 167492858) has the molecular formula C29H41F4N3 and a molecular weight of 507.66 g/mol. Its IUPAC name is ethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane.

Molecular Properties

Compound Nameethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane
PubChem CID167492858
Molecular FormulaC29H41F4N3
Molecular Weight507.66 g/mol
Exact Mass507.32
IUPAC Nameethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane
SMILESCC.CC(F)c1cc(C(F)(F)F)ccc1C1=NCC=C(N)c2cnccc21.CCCCCCC(C)C
InChIInChI=1S/C18H15F4N3.C9H20.C2H6/c1-10(19)14-8-11(18(20,21)22)2-3-12(14)17-13-4-6-24-9-15(13)16(23)5-7-25-17;1-4-5-6-7-8-9(2)3;1-2/h2-6,8-10H,7,23H2,1H3;9H,4-8H2,1-3H3;1-2H3
InChIKeyXHSBDXVLZMUWCU-UHFFFAOYSA-N
XLogP8.92
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane with MolForge

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Related Compounds

ethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine
CID 167492727
5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine
CID 167492676
5-(5-chloro-3H-pyridin-3-id-2-yl)-7H-pyrido[4,3-c]azepin-9-amine;ethane;3-methylnonane;uranium
CID 167493079
2-[9-(2-butyl-4-methylhexyl)-7H-pyrido[4,3-c]azepin-5-yl]-5-(trifluoromethyl)phenol
CID 167492954
1-[5-(trifluoromethyl)-2-pyridinyl]decan-1-amine
CID 105124478
1-[5-(trifluoromethyl)-2-pyridinyl]octan-1-amine
CID 105125097
1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 174732520
1-[4-(trifluoromethyl)-3-pyridinyl]nonan-1-ol
CID 102710219
1-[4-(trifluoromethyl)-3-pyridinyl]heptan-1-ol
CID 102707324
1-[5-(trifluoromethyl)-2-pyridinyl]nonylhydrazine
CID 105294404
2-(4-amino-6H-furo[2,3-c]azepin-8-yl)-5-(trifluoromethyl)phenol
CID 167492850
1-[4-(trifluoromethyl)-3-pyridinyl]nonylhydrazine
CID 102710491

Frequently Asked Questions

What is the IUPAC name of ethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane?
The IUPAC name of ethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane (CID 167492858) is ethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane.
What is the SMILES notation for ethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane?
The canonical SMILES for ethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane is CC.CC(F)c1cc(C(F)(F)F)ccc1C1=NCC=C(N)c2cnccc21.CCCCCCC(C)C.
What is the InChIKey of ethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane?
The InChIKey is XHSBDXVLZMUWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3.C9H20.C2H6/c1-10(19)14-8-11(18(20,21)22)2-3-12(14)17-13-4-6-24-9-15(13)16(23)5-7-25-17;1-4-5-6-7-8-9(2)3;1-2/h2-6,8-10H,7,23H2,1H3;9H,4-8H2,1-3H3;1-2H3.
What are the key properties of ethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane?
ethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane has a molecular weight of 507.66 g/mol, XLogP of 8.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[2-(1-fluoroethyl)-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine;2-methyloctane is sourced from PubChem (CID 167492858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).