1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol

C13H21F3O — CID 174114541

IUPAC1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol
SMILESC=C(O)C1[C@@H](CC)[C@H](C)C1(C)[C@H](C)C(F)(F)F
InChIInChI=1S/C13H21F3O/c1-6-10-7(2)12(5,11(10)8(3)17)9(4)13(14,15)16/h7,9-11,17H,3,6H2,1-2,4-5H3/t7-,9-,10-,11?,12?/m0/s1
InChIKeyBIYNINOWFVMNJY-ULQKWDOUSA-N
MW250.30 g/mol
LogP4.55
Rot. Bonds3

About 1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol

1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol (PubChem CID 174114541) has the molecular formula C13H21F3O and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol.

Molecular Properties

Compound Name1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol
PubChem CID174114541
Molecular FormulaC13H21F3O
Molecular Weight250.30 g/mol
Exact Mass250.15
IUPAC Name1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol
SMILESC=C(O)C1[C@@H](CC)[C@H](C)C1(C)[C@H](C)C(F)(F)F
InChIInChI=1S/C13H21F3O/c1-6-10-7(2)12(5,11(10)8(3)17)9(4)13(14,15)16/h7,9-11,17H,3,6H2,1-2,4-5H3/t7-,9-,10-,11?,12?/m0/s1
InChIKeyBIYNINOWFVMNJY-ULQKWDOUSA-N
XLogP4.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol?
The IUPAC name of 1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol (CID 174114541) is 1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol.
What is the SMILES notation for 1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol?
The canonical SMILES for 1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol is C=C(O)C1[C@@H](CC)[C@H](C)C1(C)[C@H](C)C(F)(F)F.
What is the InChIKey of 1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol?
The InChIKey is BIYNINOWFVMNJY-ULQKWDOUSA-N. The full InChI is InChI=1S/C13H21F3O/c1-6-10-7(2)12(5,11(10)8(3)17)9(4)13(14,15)16/h7,9-11,17H,3,6H2,1-2,4-5H3/t7-,9-,10-,11?,12?/m0/s1.
What are the key properties of 1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol?
1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol has a molecular weight of 250.30 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-ethyl-2,3-dimethyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]cyclobutyl]ethenol is sourced from PubChem (CID 174114541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).