1,1,1-trifluoro-5-methoxy-5-methylheptan-4-amine

C9H18F3NO — CID 116757356

IUPAC1,1,1-trifluoro-5-methoxy-5-methylheptan-4-amine
SMILESCCC(C)(OC)C(N)CCC(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-4-8(2,14-3)7(13)5-6-9(10,11)12/h7H,4-6,13H2,1-3H3
InChIKeyJZHRIGCLOMSGDB-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.47
Rot. Bonds5

About 1,1,1-trifluoro-5-methoxy-5-methylheptan-4-amine

1,1,1-trifluoro-5-methoxy-5-methylheptan-4-amine (PubChem CID 116757356) has the molecular formula C9H18F3NO and a molecular weight of 213.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-methoxy-5-methylheptan-4-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-5-methoxy-5-methylheptan-4-amine
PubChem CID116757356
Molecular FormulaC9H18F3NO
Molecular Weight213.24 g/mol
Exact Mass213.13
IUPAC Name1,1,1-trifluoro-5-methoxy-5-methylheptan-4-amine
SMILESCCC(C)(OC)C(N)CCC(F)(F)F
InChIInChI=1S/C9H18F3NO/c1-4-8(2,14-3)7(13)5-6-9(10,11)12/h7H,4-6,13H2,1-3H3
InChIKeyJZHRIGCLOMSGDB-UHFFFAOYSA-N
XLogP2.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-methoxy-5-methylheptan-4-amine?
The IUPAC name of 1,1,1-trifluoro-5-methoxy-5-methylheptan-4-amine (CID 116757356) is 1,1,1-trifluoro-5-methoxy-5-methylheptan-4-amine.
What is the SMILES notation for 1,1,1-trifluoro-5-methoxy-5-methylheptan-4-amine?
The canonical SMILES for 1,1,1-trifluoro-5-methoxy-5-methylheptan-4-amine is CCC(C)(OC)C(N)CCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5-methoxy-5-methylheptan-4-amine?
The InChIKey is JZHRIGCLOMSGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO/c1-4-8(2,14-3)7(13)5-6-9(10,11)12/h7H,4-6,13H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-5-methoxy-5-methylheptan-4-amine?
1,1,1-trifluoro-5-methoxy-5-methylheptan-4-amine has a molecular weight of 213.24 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-methoxy-5-methylheptan-4-amine is sourced from PubChem (CID 116757356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).