(4S)-2-cyclopropyl-1,1,1-trifluoro-4-methyliodanuidylhexan-2-ol

C10H17F3IO- — CID 163628225

IUPAC(4S)-2-cyclopropyl-1,1,1-trifluoro-4-methyliodanuidylhexan-2-ol
SMILESCC[C@@H](CC(O)(C1CC1)C(F)(F)F)[I-]C
InChIInChI=1S/C10H17F3IO/c1-3-8(14-2)6-9(15,7-4-5-7)10(11,12)13/h7-8,15H,3-6H2,1-2H3/q-1/t8-,9?/m0/s1
InChIKeyXNUJEDJYNKNTEX-IENPIDJESA-N
MW337.14 g/mol
LogP-0.42
Rot. Bonds5

About (4S)-2-cyclopropyl-1,1,1-trifluoro-4-methyliodanuidylhexan-2-ol

(4S)-2-cyclopropyl-1,1,1-trifluoro-4-methyliodanuidylhexan-2-ol (PubChem CID 163628225) has the molecular formula C10H17F3IO- and a molecular weight of 337.14 g/mol. Its IUPAC name is (4S)-2-cyclopropyl-1,1,1-trifluoro-4-methyliodanuidylhexan-2-ol.

Molecular Properties

Compound Name(4S)-2-cyclopropyl-1,1,1-trifluoro-4-methyliodanuidylhexan-2-ol
PubChem CID163628225
Molecular FormulaC10H17F3IO-
Molecular Weight337.14 g/mol
Exact Mass337.03
IUPAC Name(4S)-2-cyclopropyl-1,1,1-trifluoro-4-methyliodanuidylhexan-2-ol
SMILESCC[C@@H](CC(O)(C1CC1)C(F)(F)F)[I-]C
InChIInChI=1S/C10H17F3IO/c1-3-8(14-2)6-9(15,7-4-5-7)10(11,12)13/h7-8,15H,3-6H2,1-2H3/q-1/t8-,9?/m0/s1
InChIKeyXNUJEDJYNKNTEX-IENPIDJESA-N
XLogP-0.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-cyclopropyl-1,1,1-trifluoro-4-methyliodanuidylhexan-2-ol?
The IUPAC name of (4S)-2-cyclopropyl-1,1,1-trifluoro-4-methyliodanuidylhexan-2-ol (CID 163628225) is (4S)-2-cyclopropyl-1,1,1-trifluoro-4-methyliodanuidylhexan-2-ol.
What is the SMILES notation for (4S)-2-cyclopropyl-1,1,1-trifluoro-4-methyliodanuidylhexan-2-ol?
The canonical SMILES for (4S)-2-cyclopropyl-1,1,1-trifluoro-4-methyliodanuidylhexan-2-ol is CC[C@@H](CC(O)(C1CC1)C(F)(F)F)[I-]C.
What is the InChIKey of (4S)-2-cyclopropyl-1,1,1-trifluoro-4-methyliodanuidylhexan-2-ol?
The InChIKey is XNUJEDJYNKNTEX-IENPIDJESA-N. The full InChI is InChI=1S/C10H17F3IO/c1-3-8(14-2)6-9(15,7-4-5-7)10(11,12)13/h7-8,15H,3-6H2,1-2H3/q-1/t8-,9?/m0/s1.
What are the key properties of (4S)-2-cyclopropyl-1,1,1-trifluoro-4-methyliodanuidylhexan-2-ol?
(4S)-2-cyclopropyl-1,1,1-trifluoro-4-methyliodanuidylhexan-2-ol has a molecular weight of 337.14 g/mol, XLogP of -0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-cyclopropyl-1,1,1-trifluoro-4-methyliodanuidylhexan-2-ol is sourced from PubChem (CID 163628225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).