(4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol

C15H16BrF3O — CID 87282098

IUPAC(4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol
SMILESC#CC[C@](O)(CC(C)(C)c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C15H16BrF3O/c1-4-8-14(20,15(17,18)19)10-13(2,3)11-6-5-7-12(16)9-11/h1,5-7,9,20H,8,10H2,2-3H3/t14-/m0/s1
InChIKeyZFGBAAGYPQKVNI-AWEZNQCLSA-N
MW349.19 g/mol
LogP4.43
Rot. Bonds4

About (4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol

(4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol (PubChem CID 87282098) has the molecular formula C15H16BrF3O and a molecular weight of 349.19 g/mol. Its IUPAC name is (4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol.

Molecular Properties

Compound Name(4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol
PubChem CID87282098
Molecular FormulaC15H16BrF3O
Molecular Weight349.19 g/mol
Exact Mass348.03
IUPAC Name(4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol
SMILESC#CC[C@](O)(CC(C)(C)c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C15H16BrF3O/c1-4-8-14(20,15(17,18)19)10-13(2,3)11-6-5-7-12(16)9-11/h1,5-7,9,20H,8,10H2,2-3H3/t14-/m0/s1
InChIKeyZFGBAAGYPQKVNI-AWEZNQCLSA-N
XLogP4.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol?
The IUPAC name of (4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol (CID 87282098) is (4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol.
What is the SMILES notation for (4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol?
The canonical SMILES for (4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol is C#CC[C@](O)(CC(C)(C)c1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of (4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol?
The InChIKey is ZFGBAAGYPQKVNI-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16BrF3O/c1-4-8-14(20,15(17,18)19)10-13(2,3)11-6-5-7-12(16)9-11/h1,5-7,9,20H,8,10H2,2-3H3/t14-/m0/s1.
What are the key properties of (4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol?
(4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol has a molecular weight of 349.19 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(3-bromophenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol is sourced from PubChem (CID 87282098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).