(3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride

C6H12ClF2N — CID 121210458

IUPAC(3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride
SMILESCl.FC[C@@H]1CNC[C@@H]1CF
InChIInChI=1S/C6H11F2N.ClH/c7-1-5-3-9-4-6(5)2-8;/h5-6,9H,1-4H2;1H/t5-,6+;
InChIKeyFAATYDVPVGKPJC-KNCHESJLSA-N
MW171.62 g/mol
LogP1.18
Rot. Bonds2

About (3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride

(3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride (PubChem CID 121210458) has the molecular formula C6H12ClF2N and a molecular weight of 171.62 g/mol. Its IUPAC name is (3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride
PubChem CID121210458
Molecular FormulaC6H12ClF2N
Molecular Weight171.62 g/mol
Exact Mass171.06
IUPAC Name(3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride
SMILESCl.FC[C@@H]1CNC[C@@H]1CF
InChIInChI=1S/C6H11F2N.ClH/c7-1-5-3-9-4-6(5)2-8;/h5-6,9H,1-4H2;1H/t5-,6+;
InChIKeyFAATYDVPVGKPJC-KNCHESJLSA-N
XLogP1.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.62
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride?
The IUPAC name of (3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride (CID 121210458) is (3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride.
What is the SMILES notation for (3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride?
The canonical SMILES for (3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride is Cl.FC[C@@H]1CNC[C@@H]1CF.
What is the InChIKey of (3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride?
The InChIKey is FAATYDVPVGKPJC-KNCHESJLSA-N. The full InChI is InChI=1S/C6H11F2N.ClH/c7-1-5-3-9-4-6(5)2-8;/h5-6,9H,1-4H2;1H/t5-,6+;.
What are the key properties of (3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride?
(3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride has a molecular weight of 171.62 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-bis(fluoromethyl)pyrrolidine;hydrochloride is sourced from PubChem (CID 121210458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).