2-(4-iminoazepan-1-yl)-1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanol

C19H22F3N3O — CID 90691629

IUPAC2-(4-iminoazepan-1-yl)-1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanol
SMILES[H]/N=C1\CCCN(CC(O)c2cc(C)nc3c(C(F)(F)F)cccc23)CC1
InChIInChI=1S/C19H22F3N3O/c1-12-10-15(17(26)11-25-8-3-4-13(23)7-9-25)14-5-2-6-16(18(14)24-12)19(20,21)22/h2,5-6,10,17,23,26H,3-4,7-9,11H2,1H3/b23-13+
InChIKeyRWKAHDJBSHIUKH-YDZHTSKRSA-N
MW365.40 g/mol
LogP4.10
Rot. Bonds3

About 2-(4-iminoazepan-1-yl)-1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanol

2-(4-iminoazepan-1-yl)-1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanol (PubChem CID 90691629) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is 2-(4-iminoazepan-1-yl)-1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanol.

Molecular Properties

Compound Name2-(4-iminoazepan-1-yl)-1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanol
PubChem CID90691629
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name2-(4-iminoazepan-1-yl)-1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanol
SMILES[H]/N=C1\CCCN(CC(O)c2cc(C)nc3c(C(F)(F)F)cccc23)CC1
InChIInChI=1S/C19H22F3N3O/c1-12-10-15(17(26)11-25-8-3-4-13(23)7-9-25)14-5-2-6-16(18(14)24-12)19(20,21)22/h2,5-6,10,17,23,26H,3-4,7-9,11H2,1H3/b23-13+
InChIKeyRWKAHDJBSHIUKH-YDZHTSKRSA-N
XLogP4.10
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol
CID 23004032
1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-2-(prop-2-enylamino)ethanol
CID 91075369
1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanamine
CID 82575830
2,4-dimethyl-8-(trifluoromethyl)quinoline;ethane
CID 142222859
[2,8-bis(trifluoromethyl)quinolin-4-yl]-cyclopentylmethanol
CID 59451320
1-(2,8-dimethylquinolin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanol
CID 70822787
2-[(1-ethylpiperidin-4-yl)methylamino]-1-[2-(fluoromethyl)-8-(trifluoromethyl)quinolin-4-yl]ethanol
CID 70822571
(1S)-1-naphthalen-1-yl-2-piperidin-1-ylethanol
CID 117063130
(1R)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 125493987
1-naphthalen-1-yl-2-piperidin-1-ylethanol;hydrochloride
CID 3047655
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(but-3-ynylamino)ethanol
CID 155566747
2-[2-aminoethyl(methyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 54577658

Frequently Asked Questions

What is the IUPAC name of 2-(4-iminoazepan-1-yl)-1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanol?
The IUPAC name of 2-(4-iminoazepan-1-yl)-1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanol (CID 90691629) is 2-(4-iminoazepan-1-yl)-1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanol.
What is the SMILES notation for 2-(4-iminoazepan-1-yl)-1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanol?
The canonical SMILES for 2-(4-iminoazepan-1-yl)-1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanol is [H]/N=C1\CCCN(CC(O)c2cc(C)nc3c(C(F)(F)F)cccc23)CC1.
What is the InChIKey of 2-(4-iminoazepan-1-yl)-1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanol?
The InChIKey is RWKAHDJBSHIUKH-YDZHTSKRSA-N. The full InChI is InChI=1S/C19H22F3N3O/c1-12-10-15(17(26)11-25-8-3-4-13(23)7-9-25)14-5-2-6-16(18(14)24-12)19(20,21)22/h2,5-6,10,17,23,26H,3-4,7-9,11H2,1H3/b23-13+.
What are the key properties of 2-(4-iminoazepan-1-yl)-1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanol?
2-(4-iminoazepan-1-yl)-1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanol has a molecular weight of 365.40 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iminoazepan-1-yl)-1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanol is sourced from PubChem (CID 90691629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).