(7R)-5-methylidene-7-[methyl(2,2,2-trifluoroethyl)amino]octan-2-ol

C12H22F3NO — CID 146267019

IUPAC(7R)-5-methylidene-7-[methyl(2,2,2-trifluoroethyl)amino]octan-2-ol
SMILESC=C(CCC(C)O)C[C@@H](C)N(C)CC(F)(F)F
InChIInChI=1S/C12H22F3NO/c1-9(5-6-11(3)17)7-10(2)16(4)8-12(13,14)15/h10-11,17H,1,5-8H2,2-4H3/t10-,11?/m1/s1
InChIKeyDTZADTGGSQGQKF-NFJWQWPMSA-N
MW253.31 g/mol
LogP2.98
Rot. Bonds7

About (7R)-5-methylidene-7-[methyl(2,2,2-trifluoroethyl)amino]octan-2-ol

(7R)-5-methylidene-7-[methyl(2,2,2-trifluoroethyl)amino]octan-2-ol (PubChem CID 146267019) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is (7R)-5-methylidene-7-[methyl(2,2,2-trifluoroethyl)amino]octan-2-ol.

Molecular Properties

Compound Name(7R)-5-methylidene-7-[methyl(2,2,2-trifluoroethyl)amino]octan-2-ol
PubChem CID146267019
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name(7R)-5-methylidene-7-[methyl(2,2,2-trifluoroethyl)amino]octan-2-ol
SMILESC=C(CCC(C)O)C[C@@H](C)N(C)CC(F)(F)F
InChIInChI=1S/C12H22F3NO/c1-9(5-6-11(3)17)7-10(2)16(4)8-12(13,14)15/h10-11,17H,1,5-8H2,2-4H3/t10-,11?/m1/s1
InChIKeyDTZADTGGSQGQKF-NFJWQWPMSA-N
XLogP2.98
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (7R)-5-methylidene-7-[methyl(2,2,2-trifluoroethyl)amino]octan-2-ol?
The IUPAC name of (7R)-5-methylidene-7-[methyl(2,2,2-trifluoroethyl)amino]octan-2-ol (CID 146267019) is (7R)-5-methylidene-7-[methyl(2,2,2-trifluoroethyl)amino]octan-2-ol.
What is the SMILES notation for (7R)-5-methylidene-7-[methyl(2,2,2-trifluoroethyl)amino]octan-2-ol?
The canonical SMILES for (7R)-5-methylidene-7-[methyl(2,2,2-trifluoroethyl)amino]octan-2-ol is C=C(CCC(C)O)C[C@@H](C)N(C)CC(F)(F)F.
What is the InChIKey of (7R)-5-methylidene-7-[methyl(2,2,2-trifluoroethyl)amino]octan-2-ol?
The InChIKey is DTZADTGGSQGQKF-NFJWQWPMSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-9(5-6-11(3)17)7-10(2)16(4)8-12(13,14)15/h10-11,17H,1,5-8H2,2-4H3/t10-,11?/m1/s1.
What are the key properties of (7R)-5-methylidene-7-[methyl(2,2,2-trifluoroethyl)amino]octan-2-ol?
(7R)-5-methylidene-7-[methyl(2,2,2-trifluoroethyl)amino]octan-2-ol has a molecular weight of 253.31 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-methylidene-7-[methyl(2,2,2-trifluoroethyl)amino]octan-2-ol is sourced from PubChem (CID 146267019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).