N-[1-[7-(3-chloro-2-fluorophenyl)-5-azaspiro[3.4]octan-8-yl]ethenyl]-3-methylcyclohexa-2,4-dien-1-amine

C22H26ClFN2 — CID 163252874

IUPACN-[1-[7-(3-chloro-2-fluorophenyl)-5-azaspiro[3.4]octan-8-yl]ethenyl]-3-methylcyclohexa-2,4-dien-1-amine
SMILESC=C(NC1C=C(C)C=CC1)C1C(c2cccc(Cl)c2F)CNC12CCC2
InChIInChI=1S/C22H26ClFN2/c1-14-6-3-7-16(12-14)26-15(2)20-18(13-25-22(20)10-5-11-22)17-8-4-9-19(23)21(17)24/h3-4,6,8-9,12,16,18,20,25-26H,2,5,7,10-11,13H2,1H3
InChIKeyKRRYZXODIPOBHQ-UHFFFAOYSA-N
MW372.92 g/mol
LogP5.08
Rot. Bonds4

About N-[1-[7-(3-chloro-2-fluorophenyl)-5-azaspiro[3.4]octan-8-yl]ethenyl]-3-methylcyclohexa-2,4-dien-1-amine

N-[1-[7-(3-chloro-2-fluorophenyl)-5-azaspiro[3.4]octan-8-yl]ethenyl]-3-methylcyclohexa-2,4-dien-1-amine (PubChem CID 163252874) has the molecular formula C22H26ClFN2 and a molecular weight of 372.92 g/mol. Its IUPAC name is N-[1-[7-(3-chloro-2-fluorophenyl)-5-azaspiro[3.4]octan-8-yl]ethenyl]-3-methylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-[1-[7-(3-chloro-2-fluorophenyl)-5-azaspiro[3.4]octan-8-yl]ethenyl]-3-methylcyclohexa-2,4-dien-1-amine
PubChem CID163252874
Molecular FormulaC22H26ClFN2
Molecular Weight372.92 g/mol
Exact Mass372.18
IUPAC NameN-[1-[7-(3-chloro-2-fluorophenyl)-5-azaspiro[3.4]octan-8-yl]ethenyl]-3-methylcyclohexa-2,4-dien-1-amine
SMILESC=C(NC1C=C(C)C=CC1)C1C(c2cccc(Cl)c2F)CNC12CCC2
InChIInChI=1S/C22H26ClFN2/c1-14-6-3-7-16(12-14)26-15(2)20-18(13-25-22(20)10-5-11-22)17-8-4-9-19(23)21(17)24/h3-4,6,8-9,12,16,18,20,25-26H,2,5,7,10-11,13H2,1H3
InChIKeyKRRYZXODIPOBHQ-UHFFFAOYSA-N
XLogP5.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.92
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-(3-chloro-2-fluorophenyl)-2,2,8-trimethyl-5-azaspiro[3.4]octane
CID 144948381
3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide
CID 146200735
3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine
CID 130874669
4-(3-chloro-2-fluorophenyl)-3-(4-chlorophenyl)piperidine
CID 114489277
3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-2-N-methyl-1-azaspiro[4.5]decane-2,4-dicarboxamide
CID 146410775
N-[(Z)-2-[2-chloro-6-(4-ethenyl-1-azaspiro[4.4]nonan-3-yl)phenyl]-2-fluoroethenyl]-4-[1-(methylamino)ethenyl]aniline
CID 156860381
2-tert-butyl-4-(3-chloro-2-fluorophenyl)pyrrolidin-3-amine
CID 129059415
2-(3-chloro-2-fluorophenyl)-1-(1-methoxycyclobutyl)ethanone
CID 102857313
(3S)-3-(3-chloro-2-fluorophenyl)pyrrolidine
CID 131096637
1-[2-(3-chloro-2-fluorophenyl)cyclopropyl]-N-methylmethanamine
CID 114488832
(2S,3S,4S)-3-(3-chloro-2-fluorophenyl)-N-(5-chloro-2-methylphenyl)-2,8,8-trimethyl-1-azaspiro[4.5]decane-4-carboxamide
CID 167005854
3-[4-(3-chloro-2-fluorophenyl)-3-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol
CID 129059515

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(3-chloro-2-fluorophenyl)-5-azaspiro[3.4]octan-8-yl]ethenyl]-3-methylcyclohexa-2,4-dien-1-amine?
The IUPAC name of N-[1-[7-(3-chloro-2-fluorophenyl)-5-azaspiro[3.4]octan-8-yl]ethenyl]-3-methylcyclohexa-2,4-dien-1-amine (CID 163252874) is N-[1-[7-(3-chloro-2-fluorophenyl)-5-azaspiro[3.4]octan-8-yl]ethenyl]-3-methylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-[1-[7-(3-chloro-2-fluorophenyl)-5-azaspiro[3.4]octan-8-yl]ethenyl]-3-methylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-[1-[7-(3-chloro-2-fluorophenyl)-5-azaspiro[3.4]octan-8-yl]ethenyl]-3-methylcyclohexa-2,4-dien-1-amine is C=C(NC1C=C(C)C=CC1)C1C(c2cccc(Cl)c2F)CNC12CCC2.
What is the InChIKey of N-[1-[7-(3-chloro-2-fluorophenyl)-5-azaspiro[3.4]octan-8-yl]ethenyl]-3-methylcyclohexa-2,4-dien-1-amine?
The InChIKey is KRRYZXODIPOBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2/c1-14-6-3-7-16(12-14)26-15(2)20-18(13-25-22(20)10-5-11-22)17-8-4-9-19(23)21(17)24/h3-4,6,8-9,12,16,18,20,25-26H,2,5,7,10-11,13H2,1H3.
What are the key properties of N-[1-[7-(3-chloro-2-fluorophenyl)-5-azaspiro[3.4]octan-8-yl]ethenyl]-3-methylcyclohexa-2,4-dien-1-amine?
N-[1-[7-(3-chloro-2-fluorophenyl)-5-azaspiro[3.4]octan-8-yl]ethenyl]-3-methylcyclohexa-2,4-dien-1-amine has a molecular weight of 372.92 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(3-chloro-2-fluorophenyl)-5-azaspiro[3.4]octan-8-yl]ethenyl]-3-methylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 163252874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).