1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine

C12H14F3NO — CID 168512080

IUPAC1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
SMILESCOc1ccc(N2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C12H14F3NO/c1-17-11-5-4-9(16-6-2-3-7-16)8-10(11)12(13,14)15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyCMKZUHNMLVRMBO-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.31
Rot. Bonds2

About 1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine

1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine (PubChem CID 168512080) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
PubChem CID168512080
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
SMILESCOc1ccc(N2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C12H14F3NO/c1-17-11-5-4-9(16-6-2-3-7-16)8-10(11)12(13,14)15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyCMKZUHNMLVRMBO-UHFFFAOYSA-N
XLogP3.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
(2-methoxy-5-piperidin-1-ylphenyl)methanol
CID 70229498
1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine
CID 168514547
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 10158744
3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline
CID 135254488
1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 123919378
1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine
CID 69155311
(1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68547027
1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
CID 134445527
1-[3-(3-fluoro-4-methoxyphenyl)phenyl]pyrrolidine
CID 168514944
2-methoxy-4-piperidin-1-ylbenzaldehyde
CID 3156699
4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168662402

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine?
The IUPAC name of 1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine (CID 168512080) is 1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine.
What is the SMILES notation for 1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine?
The canonical SMILES for 1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine is COc1ccc(N2CCCC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine?
The InChIKey is CMKZUHNMLVRMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-17-11-5-4-9(16-6-2-3-7-16)8-10(11)12(13,14)15/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine?
1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine has a molecular weight of 245.24 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine is sourced from PubChem (CID 168512080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).