N-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine

C21H23BrF3N3S — CID 163641073

IUPACN-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine
SMILESNCCC1CCC(Nc2cc(C(F)(F)F)cc3c2Nc2cc(Br)ccc2S3)CC1
InChIInChI=1S/C21H23BrF3N3S/c22-14-3-6-18-16(11-14)28-20-17(9-13(21(23,24)25)10-19(20)29-18)27-15-4-1-12(2-5-15)7-8-26/h3,6,9-12,15,27-28H,1-2,4-5,7-8,26H2
InChIKeyIEHNOPQBMIVJLE-UHFFFAOYSA-N
MW486.40 g/mol
LogP7.00
Rot. Bonds4

About N-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine

N-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine (PubChem CID 163641073) has the molecular formula C21H23BrF3N3S and a molecular weight of 486.40 g/mol. Its IUPAC name is N-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine.

Molecular Properties

Compound NameN-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine
PubChem CID163641073
Molecular FormulaC21H23BrF3N3S
Molecular Weight486.40 g/mol
Exact Mass485.07
IUPAC NameN-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine
SMILESNCCC1CCC(Nc2cc(C(F)(F)F)cc3c2Nc2cc(Br)ccc2S3)CC1
InChIInChI=1S/C21H23BrF3N3S/c22-14-3-6-18-16(11-14)28-20-17(9-13(21(23,24)25)10-19(20)29-18)27-15-4-1-12(2-5-15)7-8-26/h3,6,9-12,15,27-28H,1-2,4-5,7-8,26H2
InChIKeyIEHNOPQBMIVJLE-UHFFFAOYSA-N
XLogP7.00
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine?
The IUPAC name of N-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine (CID 163641073) is N-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine.
What is the SMILES notation for N-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine?
The canonical SMILES for N-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine is NCCC1CCC(Nc2cc(C(F)(F)F)cc3c2Nc2cc(Br)ccc2S3)CC1.
What is the InChIKey of N-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine?
The InChIKey is IEHNOPQBMIVJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF3N3S/c22-14-3-6-18-16(11-14)28-20-17(9-13(21(23,24)25)10-19(20)29-18)27-15-4-1-12(2-5-15)7-8-26/h3,6,9-12,15,27-28H,1-2,4-5,7-8,26H2.
What are the key properties of N-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine?
N-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine has a molecular weight of 486.40 g/mol, XLogP of 7.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminoethyl)cyclohexyl]-8-bromo-3-(trifluoromethyl)-10H-phenothiazin-1-amine is sourced from PubChem (CID 163641073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).