(4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride

C18H27Cl2F3N2O — CID 157157902

IUPAC(4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride
SMILESCC1(C)CN(c2ccc(OC(F)F)c(F)c2)[C@H]2CCCC[C@]2(N)C1.Cl.Cl
InChIInChI=1S/C18H25F3N2O.2ClH/c1-17(2)10-18(22)8-4-3-5-15(18)23(11-17)12-6-7-14(13(19)9-12)24-16(20)21;;/h6-7,9,15-16H,3-5,8,10-11,22H2,1-2H3;2*1H/t15-,18-;;/m0../s1
InChIKeyAMGFAJSYODTZKK-WQPBPYDNSA-N
MW415.33 g/mol
LogP5.15
Rot. Bonds3

About (4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride

(4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride (PubChem CID 157157902) has the molecular formula C18H27Cl2F3N2O and a molecular weight of 415.33 g/mol. Its IUPAC name is (4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride.

Molecular Properties

Compound Name(4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride
PubChem CID157157902
Molecular FormulaC18H27Cl2F3N2O
Molecular Weight415.33 g/mol
Exact Mass414.15
IUPAC Name(4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride
SMILESCC1(C)CN(c2ccc(OC(F)F)c(F)c2)[C@H]2CCCC[C@]2(N)C1.Cl.Cl
InChIInChI=1S/C18H25F3N2O.2ClH/c1-17(2)10-18(22)8-4-3-5-15(18)23(11-17)12-6-7-14(13(19)9-12)24-16(20)21;;/h6-7,9,15-16H,3-5,8,10-11,22H2,1-2H3;2*1H/t15-,18-;;/m0../s1
InChIKeyAMGFAJSYODTZKK-WQPBPYDNSA-N
XLogP5.15
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride with MolForge

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Related Compounds

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N-[4-(difluoromethoxy)-3-fluorophenyl]-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119944743
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CID 71745384
1-[1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonylpiperidin-2-yl]ethanamine
CID 120999576
cis-(1S,2S)-2-[3-(difluoromethoxy)-4-methoxyphenyl]cyclohexan-1-amine
CID 57011853
[1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate
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[1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771938
N-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658612
4-(difluoromethoxy)-2-N-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzene-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride?
The IUPAC name of (4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride (CID 157157902) is (4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride.
What is the SMILES notation for (4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride?
The canonical SMILES for (4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride is CC1(C)CN(c2ccc(OC(F)F)c(F)c2)[C@H]2CCCC[C@]2(N)C1.Cl.Cl.
What is the InChIKey of (4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride?
The InChIKey is AMGFAJSYODTZKK-WQPBPYDNSA-N. The full InChI is InChI=1S/C18H25F3N2O.2ClH/c1-17(2)10-18(22)8-4-3-5-15(18)23(11-17)12-6-7-14(13(19)9-12)24-16(20)21;;/h6-7,9,15-16H,3-5,8,10-11,22H2,1-2H3;2*1H/t15-,18-;;/m0../s1.
What are the key properties of (4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride?
(4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride has a molecular weight of 415.33 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-[4-(difluoromethoxy)-3-fluorophenyl]-3,3-dimethyl-4,5,6,7,8,8a-hexahydro-2H-quinolin-4a-amine;dihydrochloride is sourced from PubChem (CID 157157902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).