3-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidine

C12H15ClFNO — CID 84802170

IUPAC3-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1c(F)cc(CC2CCNC2)cc1Cl
InChIInChI=1S/C12H15ClFNO/c1-16-12-10(13)5-9(6-11(12)14)4-8-2-3-15-7-8/h5-6,8,15H,2-4,7H2,1H3
InChIKeyKHELFWHZCIHOBT-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.64
Rot. Bonds3

About 3-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidine

3-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidine (PubChem CID 84802170) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 3-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidine
PubChem CID84802170
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name3-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1c(F)cc(CC2CCNC2)cc1Cl
InChIInChI=1S/C12H15ClFNO/c1-16-12-10(13)5-9(6-11(12)14)4-8-2-3-15-7-8/h5-6,8,15H,2-4,7H2,1H3
InChIKeyKHELFWHZCIHOBT-UHFFFAOYSA-N
XLogP2.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]pyrrolidine
CID 84802159
4-[(3-fluoro-4-methoxy-5-methylphenyl)methyl]piperidine
CID 84798690
3-[(3,4-dichlorophenyl)methyl]pyrrolidine
CID 82158944
3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine
CID 84780627
3-[[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]piperidine
CID 117494517
3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine
CID 117398044
3-[(2-chloro-5-fluoro-3-methoxyphenyl)methyl]pyrrolidine
CID 84802168
3-[(4-bromo-3-chlorophenyl)methyl]pyrrolidine
CID 84713943
2-chloro-N,N-dimethyl-4-(pyrrolidin-3-ylmethyl)aniline
CID 84799410
4-[(5-ethyl-3-fluoro-2-methoxyphenyl)methyl]piperidine
CID 117382042
(3S)-3-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine
CID 39345701
3-[(4-fluoro-5-methoxy-2-methylphenyl)methyl]pyrrolidine
CID 84789080

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidine?
The IUPAC name of 3-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidine (CID 84802170) is 3-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidine is COc1c(F)cc(CC2CCNC2)cc1Cl.
What is the InChIKey of 3-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidine?
The InChIKey is KHELFWHZCIHOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-16-12-10(13)5-9(6-11(12)14)4-8-2-3-15-7-8/h5-6,8,15H,2-4,7H2,1H3.
What are the key properties of 3-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidine?
3-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidine has a molecular weight of 243.71 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidine is sourced from PubChem (CID 84802170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).