3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine

C12H14ClF2NO — CID 116839056

IUPAC3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine
SMILESCOc1ccc(Cl)cc1C(F)(F)C1CCNC1
InChIInChI=1S/C12H14ClF2NO/c1-17-11-3-2-9(13)6-10(11)12(14,15)8-4-5-16-7-8/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyFIJYRTXTOLDTLU-UHFFFAOYSA-N
MW261.70 g/mol
LogP3.05
Rot. Bonds3

About 3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine

3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine (PubChem CID 116839056) has the molecular formula C12H14ClF2NO and a molecular weight of 261.70 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine
PubChem CID116839056
Molecular FormulaC12H14ClF2NO
Molecular Weight261.70 g/mol
Exact Mass261.07
IUPAC Name3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine
SMILESCOc1ccc(Cl)cc1C(F)(F)C1CCNC1
InChIInChI=1S/C12H14ClF2NO/c1-17-11-3-2-9(13)6-10(11)12(14,15)8-4-5-16-7-8/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyFIJYRTXTOLDTLU-UHFFFAOYSA-N
XLogP3.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[difluoro-(2-methoxyphenyl)methyl]piperidine
CID 84728168
4-[difluoro-(4-methoxy-2,3-dimethylphenyl)methyl]piperidine
CID 116838820
3-[difluoro-(4-methoxy-2,5-dimethylphenyl)methyl]piperidine
CID 116838879
2-[cyclopropyl(difluoro)methyl]-1-methoxy-4-methylbenzene
CID 116841637
3-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
CID 84705043
(5-chloro-2-methoxyphenyl)-pyrrolidin-3-ylmethanone
CID 116568381
(3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine
CID 86320408
3-[1-[4-chloro-2-(trifluoromethyl)phenoxy]-2-methylpropyl]pyrrolidine
CID 66848899
1-(5-chloro-2-methoxyphenyl)-2-piperidin-3-ylpropan-2-ol
CID 65145742
(3S)-3-(5-chloro-2-methoxyphenyl)piperidine
CID 94259889
4-[2-(5-chloro-2-methoxyphenyl)ethyl]piperidine
CID 75357498
2-amino-2-(5-chloro-2-methoxyphenyl)-2-cyclopropylacetic acid
CID 3917542

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine (CID 116839056) is 3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine is COc1ccc(Cl)cc1C(F)(F)C1CCNC1.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine?
The InChIKey is FIJYRTXTOLDTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO/c1-17-11-3-2-9(13)6-10(11)12(14,15)8-4-5-16-7-8/h2-3,6,8,16H,4-5,7H2,1H3.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine?
3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine has a molecular weight of 261.70 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)-difluoromethyl]pyrrolidine is sourced from PubChem (CID 116839056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).