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

C19H20F3N3 — CID 167492727

IUPACethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine
SMILESCC.Cc1cc(C(F)(F)F)ccc1C1=NCC=C(N)c2cnccc21
InChIInChI=1S/C17H14F3N3.C2H6/c1-10-8-11(17(18,19)20)2-3-12(10)16-13-4-6-22-9-14(13)15(21)5-7-23-16;1-2/h2-6,8-9H,7,21H2,1H3;1-2H3
InChIKeyRDBCCJRFTIHJDO-UHFFFAOYSA-N
MW347.38 g/mol
LogP4.59
Rot. Bonds1

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

ethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine (PubChem CID 167492727) has the molecular formula C19H20F3N3 and a molecular weight of 347.38 g/mol. Its IUPAC name is ethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine.

Molecular Properties

Compound Nameethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine
PubChem CID167492727
Molecular FormulaC19H20F3N3
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Nameethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine
SMILESCC.Cc1cc(C(F)(F)F)ccc1C1=NCC=C(N)c2cnccc21
InChIInChI=1S/C17H14F3N3.C2H6/c1-10-8-11(17(18,19)20)2-3-12(10)16-13-4-6-22-9-14(13)15(21)5-7-23-16;1-2/h2-6,8-9H,7,21H2,1H3;1-2H3
InChIKeyRDBCCJRFTIHJDO-UHFFFAOYSA-N
XLogP4.59
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine?
The IUPAC name of ethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine (CID 167492727) is ethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine.
What is the SMILES notation for ethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine?
The canonical SMILES for ethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine is CC.Cc1cc(C(F)(F)F)ccc1C1=NCC=C(N)c2cnccc21.
What is the InChIKey of ethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine?
The InChIKey is RDBCCJRFTIHJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3.C2H6/c1-10-8-11(17(18,19)20)2-3-12(10)16-13-4-6-22-9-14(13)15(21)5-7-23-16;1-2/h2-6,8-9H,7,21H2,1H3;1-2H3.
What are the key properties of ethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine?
ethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine has a molecular weight of 347.38 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine is sourced from PubChem (CID 167492727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).