(6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene

C26H35F2NO3 — CID 143514204

IUPAC(6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene
SMILESC=O.CC.C[C@@H]1CCC2(C=O)c3c(F)ccc(F)c3OC[C@@]2(N)C1.Cc1ccc(C)cc1
InChIInChI=1S/C15H17F2NO2.C8H10.C2H6.CH2O/c1-9-4-5-14(7-19)12-10(16)2-3-11(17)13(12)20-8-15(14,18)6-9;1-7-3-5-8(2)6-4-7;2*1-2/h2-3,7,9H,4-6,8,18H2,1H3;3-6H,1-2H3;1-2H3;1H2/t9-,14?,15+;;;/m1.../s1
InChIKeyMICMMZITBSEVEA-UKCCYFMDSA-N
MW447.57 g/mol
LogP5.46
Rot. Bonds1

About (6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene

(6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene (PubChem CID 143514204) has the molecular formula C26H35F2NO3 and a molecular weight of 447.57 g/mol. Its IUPAC name is (6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene.

Molecular Properties

Compound Name(6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene
PubChem CID143514204
Molecular FormulaC26H35F2NO3
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Name(6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene
SMILESC=O.CC.C[C@@H]1CCC2(C=O)c3c(F)ccc(F)c3OC[C@@]2(N)C1.Cc1ccc(C)cc1
InChIInChI=1S/C15H17F2NO2.C8H10.C2H6.CH2O/c1-9-4-5-14(7-19)12-10(16)2-3-11(17)13(12)20-8-15(14,18)6-9;1-7-3-5-8(2)6-4-7;2*1-2/h2-3,7,9H,4-6,8,18H2,1H3;3-6H,1-2H3;1-2H3;1H2/t9-,14?,15+;;;/m1.../s1
InChIKeyMICMMZITBSEVEA-UKCCYFMDSA-N
XLogP5.46
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.57
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene with MolForge

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Related Compounds

(6aR)-6a-amino-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde
CID 143514080
5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene
CID 143513938
1-(2,3-difluoro-4-methylphenyl)-3-methylcyclopentan-1-amine
CID 107512496
1-(2,6-difluoro-3-methylphenyl)-3-methylcyclopentan-1-ol
CID 82820086
1-(2,5-difluorophenyl)-3-methylcyclopentan-1-amine
CID 64515768
1-(5-fluoro-2-methylphenyl)-3-methylcyclopentan-1-amine
CID 64515524
1-(2,6-difluoro-3-methylphenyl)-2,5-dimethylcyclohexan-1-amine
CID 82820255
[(2-fluoro-5-methylphenyl)-(1-methoxy-3-methylcyclohexyl)methyl]hydrazine
CID 105277451
1-(2-fluoro-4,6-dimethylphenyl)-3-methylcyclohexan-1-amine
CID 106880613
(6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 163462179
1-[(4aR)-3-amino-7,10-difluoro-2,4,4a,5-tetrahydro-1H-chromeno[3,4-c]pyridin-10b-yl]propan-1-one;ethane;prop-1-ene
CID 143513791
1-(3,5-difluorophenyl)-3-methylcyclopentan-1-amine
CID 64516724

Frequently Asked Questions

What is the IUPAC name of (6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene?
The IUPAC name of (6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene (CID 143514204) is (6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene.
What is the SMILES notation for (6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene?
The canonical SMILES for (6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene is C=O.CC.C[C@@H]1CCC2(C=O)c3c(F)ccc(F)c3OC[C@@]2(N)C1.Cc1ccc(C)cc1.
What is the InChIKey of (6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene?
The InChIKey is MICMMZITBSEVEA-UKCCYFMDSA-N. The full InChI is InChI=1S/C15H17F2NO2.C8H10.C2H6.CH2O/c1-9-4-5-14(7-19)12-10(16)2-3-11(17)13(12)20-8-15(14,18)6-9;1-7-3-5-8(2)6-4-7;2*1-2/h2-3,7,9H,4-6,8,18H2,1H3;3-6H,1-2H3;1-2H3;1H2/t9-,14?,15+;;;/m1.../s1.
What are the key properties of (6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene?
(6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene has a molecular weight of 447.57 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8R)-6a-amino-1,4-difluoro-8-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromene-10a-carbaldehyde;ethane;formaldehyde;1,4-xylene is sourced from PubChem (CID 143514204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).