[(3S,4R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;hydrochloride

C12H14ClF4NO — CID 129009069

IUPAC[(3S,4R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;hydrochloride
SMILESCl.OC[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C12H13F4NO.ClH/c13-11-3-7(1-2-10(11)12(14,15)16)9-5-17-4-8(9)6-18;/h1-3,8-9,17-18H,4-6H2;1H/t8-,9-;/m0./s1
InChIKeyNZJJXKKRYNFOQA-OZZZDHQUSA-N
MW299.70 g/mol
LogP2.56
Rot. Bonds2

About [(3S,4R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;hydrochloride

[(3S,4R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;hydrochloride (PubChem CID 129009069) has the molecular formula C12H14ClF4NO and a molecular weight of 299.70 g/mol. Its IUPAC name is [(3S,4R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;hydrochloride
PubChem CID129009069
Molecular FormulaC12H14ClF4NO
Molecular Weight299.70 g/mol
Exact Mass299.07
IUPAC Name[(3S,4R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;hydrochloride
SMILESCl.OC[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C12H13F4NO.ClH/c13-11-3-7(1-2-10(11)12(14,15)16)9-5-17-4-8(9)6-18;/h1-3,8-9,17-18H,4-6H2;1H/t8-,9-;/m0./s1
InChIKeyNZJJXKKRYNFOQA-OZZZDHQUSA-N
XLogP2.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.70
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;hydrochloride?
The IUPAC name of [(3S,4R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;hydrochloride (CID 129009069) is [(3S,4R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;hydrochloride.
What is the SMILES notation for [(3S,4R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;hydrochloride?
The canonical SMILES for [(3S,4R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;hydrochloride is Cl.OC[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of [(3S,4R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;hydrochloride?
The InChIKey is NZJJXKKRYNFOQA-OZZZDHQUSA-N. The full InChI is InChI=1S/C12H13F4NO.ClH/c13-11-3-7(1-2-10(11)12(14,15)16)9-5-17-4-8(9)6-18;/h1-3,8-9,17-18H,4-6H2;1H/t8-,9-;/m0./s1.
What are the key properties of [(3S,4R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;hydrochloride?
[(3S,4R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;hydrochloride has a molecular weight of 299.70 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol;hydrochloride is sourced from PubChem (CID 129009069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).