(4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid

C19H23ClF4N2O3 — CID 155867549

IUPAC(4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCCC12CCCN(C(=O)c1ccc(Cl)c(F)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22ClFN2O.C2HF3O2/c1-20-9-2-6-17(20)7-3-10-21(11-8-17)16(22)13-4-5-14(18)15(19)12-13;3-2(4,5)1(6)7/h4-5,12H,2-3,6-11H2,1H3;(H,6,7)
InChIKeyFYLUOUPIKNTZMX-UHFFFAOYSA-N
MW438.85 g/mol
LogP4.20
Rot. Bonds1

About (4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid

(4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155867549) has the molecular formula C19H23ClF4N2O3 and a molecular weight of 438.85 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155867549
Molecular FormulaC19H23ClF4N2O3
Molecular Weight438.85 g/mol
Exact Mass438.13
IUPAC Name(4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCCC12CCCN(C(=O)c1ccc(Cl)c(F)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22ClFN2O.C2HF3O2/c1-20-9-2-6-17(20)7-3-10-21(11-8-17)16(22)13-4-5-14(18)15(19)12-13;3-2(4,5)1(6)7/h4-5,12H,2-3,6-11H2,1H3;(H,6,7)
InChIKeyFYLUOUPIKNTZMX-UHFFFAOYSA-N
XLogP4.20
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.85
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
(4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113343512
(3aR,6aS)-5-butyl-1'-(4-chloro-3-fluorobenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155866142
4-(1-methyl-1,8-diazaspiro[4.5]decane-8-carbonyl)benzenesulfonyl fluoride;hydrochloride
CID 167917016
3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155867079
4-chloro-3-fluorobenzoic acid
CID 2736536
(1-methyl-1,9-diazaspiro[5.5]undecan-9-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155836968
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891
(3,4-dichlorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 1479964
(5S)-2-(4-chloro-3-fluorobenzoyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25299094
(4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282660

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid (CID 155867549) is (4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid is CN1CCCC12CCCN(C(=O)c1ccc(Cl)c(F)c1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FYLUOUPIKNTZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O.C2HF3O2/c1-20-9-2-6-17(20)7-3-10-21(11-8-17)16(22)13-4-5-14(18)15(19)12-13;3-2(4,5)1(6)7/h4-5,12H,2-3,6-11H2,1H3;(H,6,7).
What are the key properties of (4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid?
(4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 438.85 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).