5-(aminomethyl)-1,1,1-trifluoro-6-methylheptan-4-ol

C9H18F3NO — CID 107443161

IUPAC5-(aminomethyl)-1,1,1-trifluoro-6-methylheptan-4-ol
SMILESCC(C)C(CN)C(O)CCC(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-6(2)7(5-13)8(14)3-4-9(10,11)12/h6-8,14H,3-5,13H2,1-2H3
InChIKeyOHIOZSHCVOMFST-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.92
Rot. Bonds5

About 5-(aminomethyl)-1,1,1-trifluoro-6-methylheptan-4-ol

5-(aminomethyl)-1,1,1-trifluoro-6-methylheptan-4-ol (PubChem CID 107443161) has the molecular formula C9H18F3NO and a molecular weight of 213.24 g/mol. Its IUPAC name is 5-(aminomethyl)-1,1,1-trifluoro-6-methylheptan-4-ol.

Molecular Properties

Compound Name5-(aminomethyl)-1,1,1-trifluoro-6-methylheptan-4-ol
PubChem CID107443161
Molecular FormulaC9H18F3NO
Molecular Weight213.24 g/mol
Exact Mass213.13
IUPAC Name5-(aminomethyl)-1,1,1-trifluoro-6-methylheptan-4-ol
SMILESCC(C)C(CN)C(O)CCC(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-6(2)7(5-13)8(14)3-4-9(10,11)12/h6-8,14H,3-5,13H2,1-2H3
InChIKeyOHIOZSHCVOMFST-UHFFFAOYSA-N
XLogP1.92
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1,1,1-trifluoro-6-methylheptan-4-ol?
The IUPAC name of 5-(aminomethyl)-1,1,1-trifluoro-6-methylheptan-4-ol (CID 107443161) is 5-(aminomethyl)-1,1,1-trifluoro-6-methylheptan-4-ol.
What is the SMILES notation for 5-(aminomethyl)-1,1,1-trifluoro-6-methylheptan-4-ol?
The canonical SMILES for 5-(aminomethyl)-1,1,1-trifluoro-6-methylheptan-4-ol is CC(C)C(CN)C(O)CCC(F)(F)F.
What is the InChIKey of 5-(aminomethyl)-1,1,1-trifluoro-6-methylheptan-4-ol?
The InChIKey is OHIOZSHCVOMFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO/c1-6(2)7(5-13)8(14)3-4-9(10,11)12/h6-8,14H,3-5,13H2,1-2H3.
What are the key properties of 5-(aminomethyl)-1,1,1-trifluoro-6-methylheptan-4-ol?
5-(aminomethyl)-1,1,1-trifluoro-6-methylheptan-4-ol has a molecular weight of 213.24 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1,1,1-trifluoro-6-methylheptan-4-ol is sourced from PubChem (CID 107443161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).