2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde

C19H25ClFNO — CID 144606656

IUPAC2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde
SMILESCc1cc(F)cc(N2CCC3(CCC(CC=O)CC3)CC2)c1Cl
InChIInChI=1S/C19H25ClFNO/c1-14-12-16(21)13-17(18(14)20)22-9-7-19(8-10-22)5-2-15(3-6-19)4-11-23/h11-13,15H,2-10H2,1H3
InChIKeyKOITYNVBKPCGOW-UHFFFAOYSA-N
MW337.87 g/mol
LogP5.15
Rot. Bonds3

About 2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde

2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde (PubChem CID 144606656) has the molecular formula C19H25ClFNO and a molecular weight of 337.87 g/mol. Its IUPAC name is 2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde
PubChem CID144606656
Molecular FormulaC19H25ClFNO
Molecular Weight337.87 g/mol
Exact Mass337.16
IUPAC Name2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde
SMILESCc1cc(F)cc(N2CCC3(CCC(CC=O)CC3)CC2)c1Cl
InChIInChI=1S/C19H25ClFNO/c1-14-12-16(21)13-17(18(14)20)22-9-7-19(8-10-22)5-2-15(3-6-19)4-11-23/h11-13,15H,2-10H2,1H3
InChIKeyKOITYNVBKPCGOW-UHFFFAOYSA-N
XLogP5.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.87
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,5-dimethylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde
CID 139379237
5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde
CID 169258032
3-[3-(3,5-dichlorophenyl)-3-azaspiro[5.5]undecan-9-yl]propan-1-ol
CID 139379230
2-(8-azaspiro[4.5]decan-8-yl)-4-chlorobenzaldehyde
CID 114844297
2-[1-[2-chloro-4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]acetaldehyde
CID 170325245
2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol
CID 139379182
5-chloro-2-(4,4-diethylpiperidin-1-yl)benzaldehyde
CID 114844295
2-[3-(2,2,5-trimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 118404708
4-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-3-azaspiro[5.5]undecan-9-yl]butanoic acid
CID 118404740
2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde
CID 90017877
2-(6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)acetaldehyde
CID 112546958
7-(5-fluoro-2-methoxyphenyl)-2-(2-methylpropyl)-7-azaspiro[3.5]nonane
CID 174251512

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde?
The IUPAC name of 2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde (CID 144606656) is 2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde?
The canonical SMILES for 2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde is Cc1cc(F)cc(N2CCC3(CCC(CC=O)CC3)CC2)c1Cl.
What is the InChIKey of 2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde?
The InChIKey is KOITYNVBKPCGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFNO/c1-14-12-16(21)13-17(18(14)20)22-9-7-19(8-10-22)5-2-15(3-6-19)4-11-23/h11-13,15H,2-10H2,1H3.
What are the key properties of 2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde?
2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde has a molecular weight of 337.87 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetaldehyde is sourced from PubChem (CID 144606656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).