[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;dihydrochloride

C12H22Cl2F6N2O2 — CID 156621110

IUPAC[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;dihydrochloride
SMILESCl.Cl.OC[C@@H]1CNC[C@H]1C(F)(F)F.OC[C@H]1CNC[C@@H]1C(F)(F)F
InChIInChI=1S/2C6H10F3NO.2ClH/c2*7-6(8,9)5-2-10-1-4(5)3-11;;/h2*4-5,10-11H,1-3H2;2*1H/t2*4-,5+;;/m10../s1
InChIKeyMHBGGTCEXDAKFE-FZUHBSIMSA-N
MW411.21 g/mol
LogP1.60
Rot. Bonds2

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

[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;dihydrochloride (PubChem CID 156621110) has the molecular formula C12H22Cl2F6N2O2 and a molecular weight of 411.21 g/mol. Its IUPAC name is [(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;dihydrochloride.

Molecular Properties

Compound Name[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;dihydrochloride
PubChem CID156621110
Molecular FormulaC12H22Cl2F6N2O2
Molecular Weight411.21 g/mol
Exact Mass410.10
IUPAC Name[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;dihydrochloride
SMILESCl.Cl.OC[C@@H]1CNC[C@H]1C(F)(F)F.OC[C@H]1CNC[C@@H]1C(F)(F)F
InChIInChI=1S/2C6H10F3NO.2ClH/c2*7-6(8,9)5-2-10-1-4(5)3-11;;/h2*4-5,10-11H,1-3H2;2*1H/t2*4-,5+;;/m10../s1
InChIKeyMHBGGTCEXDAKFE-FZUHBSIMSA-N
XLogP1.60
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;dihydrochloride?
The IUPAC name of [(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;dihydrochloride (CID 156621110) is [(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;dihydrochloride.
What is the SMILES notation for [(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;dihydrochloride?
The canonical SMILES for [(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;dihydrochloride is Cl.Cl.OC[C@@H]1CNC[C@H]1C(F)(F)F.OC[C@H]1CNC[C@@H]1C(F)(F)F.
What is the InChIKey of [(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;dihydrochloride?
The InChIKey is MHBGGTCEXDAKFE-FZUHBSIMSA-N. The full InChI is InChI=1S/2C6H10F3NO.2ClH/c2*7-6(8,9)5-2-10-1-4(5)3-11;;/h2*4-5,10-11H,1-3H2;2*1H/t2*4-,5+;;/m10../s1.
What are the key properties of [(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;dihydrochloride?
[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;dihydrochloride has a molecular weight of 411.21 g/mol, XLogP of 1.60, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;[(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-yl]methanol;dihydrochloride is sourced from PubChem (CID 156621110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).