(3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine

C14H17ClFNO — CID 66889324

IUPAC(3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine
SMILESFc1ccc(OC(C2CC2)[C@H]2CCNC2)cc1Cl
InChIInChI=1S/C14H17ClFNO/c15-12-7-11(3-4-13(12)16)18-14(9-1-2-9)10-5-6-17-8-10/h3-4,7,9-10,14,17H,1-2,5-6,8H2/t10-,14?/m0/s1
InChIKeyWMTIMFOMDMUGBQ-XLLULAGJSA-N
MW269.75 g/mol
LogP3.25
Rot. Bonds4

About (3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine

(3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine (PubChem CID 66889324) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is (3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine
PubChem CID66889324
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC Name(3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine
SMILESFc1ccc(OC(C2CC2)[C@H]2CCNC2)cc1Cl
InChIInChI=1S/C14H17ClFNO/c15-12-7-11(3-4-13(12)16)18-14(9-1-2-9)10-5-6-17-8-10/h3-4,7,9-10,14,17H,1-2,5-6,8H2/t10-,14?/m0/s1
InChIKeyWMTIMFOMDMUGBQ-XLLULAGJSA-N
XLogP3.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine (CID 66889324) is (3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine is Fc1ccc(OC(C2CC2)[C@H]2CCNC2)cc1Cl.
What is the InChIKey of (3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine?
The InChIKey is WMTIMFOMDMUGBQ-XLLULAGJSA-N. The full InChI is InChI=1S/C14H17ClFNO/c15-12-7-11(3-4-13(12)16)18-14(9-1-2-9)10-5-6-17-8-10/h3-4,7,9-10,14,17H,1-2,5-6,8H2/t10-,14?/m0/s1.
What are the key properties of (3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine?
(3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine has a molecular weight of 269.75 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine is sourced from PubChem (CID 66889324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).