(3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride

C12H15ClF4N2 — CID 118128580

IUPAC(3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C12H14F4N2.ClH/c13-9-3-1-2-8(4-9)10-5-18(6-11(10)17)7-12(14,15)16;/h1-4,10-11H,5-7,17H2;1H/t10-,11+;/m1./s1
InChIKeyXKWFNSVCLQLWMR-DHXVBOOMSA-N
MW298.71 g/mol
LogP2.54
Rot. Bonds2

About (3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride

(3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride (PubChem CID 118128580) has the molecular formula C12H15ClF4N2 and a molecular weight of 298.71 g/mol. Its IUPAC name is (3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride
PubChem CID118128580
Molecular FormulaC12H15ClF4N2
Molecular Weight298.71 g/mol
Exact Mass298.09
IUPAC Name(3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C12H14F4N2.ClH/c13-9-3-1-2-8(4-9)10-5-18(6-11(10)17)7-12(14,15)16;/h1-4,10-11H,5-7,17H2;1H/t10-,11+;/m1./s1
InChIKeyXKWFNSVCLQLWMR-DHXVBOOMSA-N
XLogP2.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride (CID 118128580) is (3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride is Cl.N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1cccc(F)c1.
What is the InChIKey of (3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride?
The InChIKey is XKWFNSVCLQLWMR-DHXVBOOMSA-N. The full InChI is InChI=1S/C12H14F4N2.ClH/c13-9-3-1-2-8(4-9)10-5-18(6-11(10)17)7-12(14,15)16;/h1-4,10-11H,5-7,17H2;1H/t10-,11+;/m1./s1.
What are the key properties of (3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride?
(3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride has a molecular weight of 298.71 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 118128580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).