(3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine

C17H16F3NO — CID 66924710

IUPAC(3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine
SMILESFc1cc(F)c(OC(c2ccccc2)[C@H]2CCNC2)c(F)c1
InChIInChI=1S/C17H16F3NO/c18-13-8-14(19)17(15(20)9-13)22-16(12-6-7-21-10-12)11-4-2-1-3-5-11/h1-5,8-9,12,16,21H,6-7,10H2/t12-,16?/m0/s1
InChIKeyKFIICQHBODCHBL-HKALDPMFSA-N
MW307.32 g/mol
LogP3.83
Rot. Bonds4

About (3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine

(3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine (PubChem CID 66924710) has the molecular formula C17H16F3NO and a molecular weight of 307.32 g/mol. Its IUPAC name is (3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine
PubChem CID66924710
Molecular FormulaC17H16F3NO
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name(3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine
SMILESFc1cc(F)c(OC(c2ccccc2)[C@H]2CCNC2)c(F)c1
InChIInChI=1S/C17H16F3NO/c18-13-8-14(19)17(15(20)9-13)22-16(12-6-7-21-10-12)11-4-2-1-3-5-11/h1-5,8-9,12,16,21H,6-7,10H2/t12-,16?/m0/s1
InChIKeyKFIICQHBODCHBL-HKALDPMFSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(2,4-difluorophenoxy)-phenylmethyl]pyrrolidine
CID 66924540
3-[[(3R)-pyrrolidin-3-yl]-(2,4,6-trifluorophenoxy)methyl]pyridine
CID 66752414
3-[(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine
CID 75057732
3-[(2-chloro-6-fluoro-3-methylphenoxy)-phenylmethyl]pyrrolidine
CID 76807736
2,3,5-trifluoro-6-[phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine
CID 66753077
2,3,5-trifluoro-6-[(R)-phenyl-[(3S)-pyrrolidin-3-yl]methoxy]pyridine
CID 46946622
3-[(S)-(4-chloro-2,6-difluorophenoxy)-pyrrolidin-3-ylmethyl]pyridine
CID 66752357
2-fluoro-6-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]pyridine
CID 66752580
2-fluoro-3-[phenyl-[(3R)-pyrrolidin-3-yl]methoxy]pyridine
CID 66752141
2-fluoro-5-[phenyl(pyrrolidin-3-yl)methoxy]pyridine
CID 66752597
(3S)-3-[(R)-(2-methylphenoxy)-phenylmethyl]pyrrolidine
CID 71562371
2-[(S)-phenyl(pyrrolidin-3-yl)methoxy]pyridine
CID 66752187

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine?
The IUPAC name of (3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine (CID 66924710) is (3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine?
The canonical SMILES for (3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine is Fc1cc(F)c(OC(c2ccccc2)[C@H]2CCNC2)c(F)c1.
What is the InChIKey of (3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine?
The InChIKey is KFIICQHBODCHBL-HKALDPMFSA-N. The full InChI is InChI=1S/C17H16F3NO/c18-13-8-14(19)17(15(20)9-13)22-16(12-6-7-21-10-12)11-4-2-1-3-5-11/h1-5,8-9,12,16,21H,6-7,10H2/t12-,16?/m0/s1.
What are the key properties of (3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine?
(3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine has a molecular weight of 307.32 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[phenyl-(2,4,6-trifluorophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 66924710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).