1-[[4-(3H-benzimidazol-5-yl)-2-fluorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine

C22H26FN3 — CID 90898991

IUPAC1-[[4-(3H-benzimidazol-5-yl)-2-fluorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine
SMILESCC1(C)CCC(N)(Cc2ccc(-c3ccc4nc[nH]c4c3)cc2F)CC1
InChIInChI=1S/C22H26FN3/c1-21(2)7-9-22(24,10-8-21)13-17-4-3-15(11-18(17)23)16-5-6-19-20(12-16)26-14-25-19/h3-6,11-12,14H,7-10,13,24H2,1-2H3,(H,25,26)
InChIKeySHSWINWMGBWETF-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.21
Rot. Bonds3

About 1-[[4-(3H-benzimidazol-5-yl)-2-fluorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine

1-[[4-(3H-benzimidazol-5-yl)-2-fluorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine (PubChem CID 90898991) has the molecular formula C22H26FN3 and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-[[4-(3H-benzimidazol-5-yl)-2-fluorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[[4-(3H-benzimidazol-5-yl)-2-fluorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine
PubChem CID90898991
Molecular FormulaC22H26FN3
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC Name1-[[4-(3H-benzimidazol-5-yl)-2-fluorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine
SMILESCC1(C)CCC(N)(Cc2ccc(-c3ccc4nc[nH]c4c3)cc2F)CC1
InChIInChI=1S/C22H26FN3/c1-21(2)7-9-22(24,10-8-21)13-17-4-3-15(11-18(17)23)16-5-6-19-20(12-16)26-14-25-19/h3-6,11-12,14H,7-10,13,24H2,1-2H3,(H,25,26)
InChIKeySHSWINWMGBWETF-UHFFFAOYSA-N
XLogP5.21
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3H-benzimidazol-5-yl)-2-fluorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine?
The IUPAC name of 1-[[4-(3H-benzimidazol-5-yl)-2-fluorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine (CID 90898991) is 1-[[4-(3H-benzimidazol-5-yl)-2-fluorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for 1-[[4-(3H-benzimidazol-5-yl)-2-fluorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine?
The canonical SMILES for 1-[[4-(3H-benzimidazol-5-yl)-2-fluorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine is CC1(C)CCC(N)(Cc2ccc(-c3ccc4nc[nH]c4c3)cc2F)CC1.
What is the InChIKey of 1-[[4-(3H-benzimidazol-5-yl)-2-fluorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine?
The InChIKey is SHSWINWMGBWETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3/c1-21(2)7-9-22(24,10-8-21)13-17-4-3-15(11-18(17)23)16-5-6-19-20(12-16)26-14-25-19/h3-6,11-12,14H,7-10,13,24H2,1-2H3,(H,25,26).
What are the key properties of 1-[[4-(3H-benzimidazol-5-yl)-2-fluorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine?
1-[[4-(3H-benzimidazol-5-yl)-2-fluorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine has a molecular weight of 351.47 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3H-benzimidazol-5-yl)-2-fluorophenyl]methyl]-4,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 90898991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).