2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol

C16H23ClFNO — CID 79855542

IUPAC2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol
SMILESCC1(C)CCCC(CN)(Cc2ccc(F)cc2Cl)C1O
InChIInChI=1S/C16H23ClFNO/c1-15(2)6-3-7-16(10-19,14(15)20)9-11-4-5-12(18)8-13(11)17/h4-5,8,14,20H,3,6-7,9-10,19H2,1-2H3
InChIKeyWMFBJVJYXFXYTC-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.54
Rot. Bonds3

About 2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol

2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol (PubChem CID 79855542) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is 2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol
PubChem CID79855542
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC Name2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol
SMILESCC1(C)CCCC(CN)(Cc2ccc(F)cc2Cl)C1O
InChIInChI=1S/C16H23ClFNO/c1-15(2)6-3-7-16(10-19,14(15)20)9-11-4-5-12(18)8-13(11)17/h4-5,8,14,20H,3,6-7,9-10,19H2,1-2H3
InChIKeyWMFBJVJYXFXYTC-UHFFFAOYSA-N
XLogP3.54
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol?
The IUPAC name of 2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol (CID 79855542) is 2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol?
The canonical SMILES for 2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol is CC1(C)CCCC(CN)(Cc2ccc(F)cc2Cl)C1O.
What is the InChIKey of 2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol?
The InChIKey is WMFBJVJYXFXYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-15(2)6-3-7-16(10-19,14(15)20)9-11-4-5-12(18)8-13(11)17/h4-5,8,14,20H,3,6-7,9-10,19H2,1-2H3.
What are the key properties of 2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol?
2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol has a molecular weight of 299.82 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol is sourced from PubChem (CID 79855542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).