(3R,4R)-3-(3,5-dichlorophenyl)-7,7,7-trifluoro-3-methylhept-1-en-4-ol

C14H15Cl2F3O — CID 122224679

IUPAC(3R,4R)-3-(3,5-dichlorophenyl)-7,7,7-trifluoro-3-methylhept-1-en-4-ol
SMILESC=C[C@](C)(c1cc(Cl)cc(Cl)c1)[C@H](O)CCC(F)(F)F
InChIInChI=1S/C14H15Cl2F3O/c1-3-13(2,12(20)4-5-14(17,18)19)9-6-10(15)8-11(16)7-9/h3,6-8,12,20H,1,4-5H2,2H3/t12-,13-/m1/s1
InChIKeyKDDWWVKQHFLXLP-CHWSQXEVSA-N
MW327.17 g/mol
LogP5.14
Rot. Bonds5

About (3R,4R)-3-(3,5-dichlorophenyl)-7,7,7-trifluoro-3-methylhept-1-en-4-ol

(3R,4R)-3-(3,5-dichlorophenyl)-7,7,7-trifluoro-3-methylhept-1-en-4-ol (PubChem CID 122224679) has the molecular formula C14H15Cl2F3O and a molecular weight of 327.17 g/mol. Its IUPAC name is (3R,4R)-3-(3,5-dichlorophenyl)-7,7,7-trifluoro-3-methylhept-1-en-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-(3,5-dichlorophenyl)-7,7,7-trifluoro-3-methylhept-1-en-4-ol
PubChem CID122224679
Molecular FormulaC14H15Cl2F3O
Molecular Weight327.17 g/mol
Exact Mass326.05
IUPAC Name(3R,4R)-3-(3,5-dichlorophenyl)-7,7,7-trifluoro-3-methylhept-1-en-4-ol
SMILESC=C[C@](C)(c1cc(Cl)cc(Cl)c1)[C@H](O)CCC(F)(F)F
InChIInChI=1S/C14H15Cl2F3O/c1-3-13(2,12(20)4-5-14(17,18)19)9-6-10(15)8-11(16)7-9/h3,6-8,12,20H,1,4-5H2,2H3/t12-,13-/m1/s1
InChIKeyKDDWWVKQHFLXLP-CHWSQXEVSA-N
XLogP5.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.17
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3R,4R)-3-(3,5-dichlorophenyl)-7,7,7-trifluoro-3-methylhept-1-en-4-ol?
The IUPAC name of (3R,4R)-3-(3,5-dichlorophenyl)-7,7,7-trifluoro-3-methylhept-1-en-4-ol (CID 122224679) is (3R,4R)-3-(3,5-dichlorophenyl)-7,7,7-trifluoro-3-methylhept-1-en-4-ol.
What is the SMILES notation for (3R,4R)-3-(3,5-dichlorophenyl)-7,7,7-trifluoro-3-methylhept-1-en-4-ol?
The canonical SMILES for (3R,4R)-3-(3,5-dichlorophenyl)-7,7,7-trifluoro-3-methylhept-1-en-4-ol is C=C[C@](C)(c1cc(Cl)cc(Cl)c1)[C@H](O)CCC(F)(F)F.
What is the InChIKey of (3R,4R)-3-(3,5-dichlorophenyl)-7,7,7-trifluoro-3-methylhept-1-en-4-ol?
The InChIKey is KDDWWVKQHFLXLP-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H15Cl2F3O/c1-3-13(2,12(20)4-5-14(17,18)19)9-6-10(15)8-11(16)7-9/h3,6-8,12,20H,1,4-5H2,2H3/t12-,13-/m1/s1.
What are the key properties of (3R,4R)-3-(3,5-dichlorophenyl)-7,7,7-trifluoro-3-methylhept-1-en-4-ol?
(3R,4R)-3-(3,5-dichlorophenyl)-7,7,7-trifluoro-3-methylhept-1-en-4-ol has a molecular weight of 327.17 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(3,5-dichlorophenyl)-7,7,7-trifluoro-3-methylhept-1-en-4-ol is sourced from PubChem (CID 122224679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).