(E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol

C15H18ClF3O — CID 122212966

IUPAC(E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol
SMILESC/C(=C\[C@H](O)c1ccc(C(F)(F)F)cc1)CCCCCl
InChIInChI=1S/C15H18ClF3O/c1-11(4-2-3-9-16)10-14(20)12-5-7-13(8-6-12)15(17,18)19/h5-8,10,14,20H,2-4,9H2,1H3/b11-10+/t14-/m0/s1
InChIKeyJOBGOBHPHFGTHV-VNDWYCCKSA-N
MW306.76 g/mol
LogP5.09
Rot. Bonds6

About (E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol

(E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol (PubChem CID 122212966) has the molecular formula C15H18ClF3O and a molecular weight of 306.76 g/mol. Its IUPAC name is (E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol.

Molecular Properties

Compound Name(E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol
PubChem CID122212966
Molecular FormulaC15H18ClF3O
Molecular Weight306.76 g/mol
Exact Mass306.10
IUPAC Name(E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol
SMILESC/C(=C\[C@H](O)c1ccc(C(F)(F)F)cc1)CCCCCl
InChIInChI=1S/C15H18ClF3O/c1-11(4-2-3-9-16)10-14(20)12-5-7-13(8-6-12)15(17,18)19/h5-8,10,14,20H,2-4,9H2,1H3/b11-10+/t14-/m0/s1
InChIKeyJOBGOBHPHFGTHV-VNDWYCCKSA-N
XLogP5.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.76
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol?
The IUPAC name of (E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol (CID 122212966) is (E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol.
What is the SMILES notation for (E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol?
The canonical SMILES for (E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol is C/C(=C\[C@H](O)c1ccc(C(F)(F)F)cc1)CCCCCl.
What is the InChIKey of (E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol?
The InChIKey is JOBGOBHPHFGTHV-VNDWYCCKSA-N. The full InChI is InChI=1S/C15H18ClF3O/c1-11(4-2-3-9-16)10-14(20)12-5-7-13(8-6-12)15(17,18)19/h5-8,10,14,20H,2-4,9H2,1H3/b11-10+/t14-/m0/s1.
What are the key properties of (E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol?
(E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol has a molecular weight of 306.76 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-7-chloro-3-methyl-1-[4-(trifluoromethyl)phenyl]hept-2-en-1-ol is sourced from PubChem (CID 122212966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).