3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol

C26H38FNO2 — CID 66838123

IUPAC3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol
SMILESC=C1CCC2C(CO)C(C3(C)CCC(O)CC3CNc3cccc(F)c3)CCC12C
InChIInChI=1S/C26H38FNO2/c1-17-7-8-23-22(16-29)24(10-12-25(17,23)2)26(3)11-9-21(30)13-18(26)15-28-20-6-4-5-19(27)14-20/h4-6,14,18,21-24,28-30H,1,7-13,15-16H2,2-3H3
InChIKeyMQYUHFZNPUDNOY-UHFFFAOYSA-N
MW415.59 g/mol
LogP5.40
Rot. Bonds5

About 3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol

3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol (PubChem CID 66838123) has the molecular formula C26H38FNO2 and a molecular weight of 415.59 g/mol. Its IUPAC name is 3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol
PubChem CID66838123
Molecular FormulaC26H38FNO2
Molecular Weight415.59 g/mol
Exact Mass415.29
IUPAC Name3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol
SMILESC=C1CCC2C(CO)C(C3(C)CCC(O)CC3CNc3cccc(F)c3)CCC12C
InChIInChI=1S/C26H38FNO2/c1-17-7-8-23-22(16-29)24(10-12-25(17,23)2)26(3)11-9-21(30)13-18(26)15-28-20-6-4-5-19(27)14-20/h4-6,14,18,21-24,28-30H,1,7-13,15-16H2,2-3H3
InChIKeyMQYUHFZNPUDNOY-UHFFFAOYSA-N
XLogP5.40
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.59
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol?
The IUPAC name of 3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol (CID 66838123) is 3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol is C=C1CCC2C(CO)C(C3(C)CCC(O)CC3CNc3cccc(F)c3)CCC12C.
What is the InChIKey of 3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol?
The InChIKey is MQYUHFZNPUDNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FNO2/c1-17-7-8-23-22(16-29)24(10-12-25(17,23)2)26(3)11-9-21(30)13-18(26)15-28-20-6-4-5-19(27)14-20/h4-6,14,18,21-24,28-30H,1,7-13,15-16H2,2-3H3.
What are the key properties of 3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol?
3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol has a molecular weight of 415.59 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 66838123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).