[5-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine

C16H22ClFN2O — CID 117497912

IUPAC[5-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc(F)cc(Cl)c1OCC1CC1
InChIInChI=1S/C16H22ClFN2O/c1-20-8-11(7-19)4-15(20)13-5-12(18)6-14(17)16(13)21-9-10-2-3-10/h5-6,10-11,15H,2-4,7-9,19H2,1H3
InChIKeyJIHJMRFTMHZFAE-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.22
Rot. Bonds5

About [5-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine

[5-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117497912) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is [5-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117497912
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name[5-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc(F)cc(Cl)c1OCC1CC1
InChIInChI=1S/C16H22ClFN2O/c1-20-8-11(7-19)4-15(20)13-5-12(18)6-14(17)16(13)21-9-10-2-3-10/h5-6,10-11,15H,2-4,7-9,19H2,1H3
InChIKeyJIHJMRFTMHZFAE-UHFFFAOYSA-N
XLogP3.22
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine (CID 117497912) is [5-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1cc(F)cc(Cl)c1OCC1CC1.
What is the InChIKey of [5-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is JIHJMRFTMHZFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O/c1-20-8-11(7-19)4-15(20)13-5-12(18)6-14(17)16(13)21-9-10-2-3-10/h5-6,10-11,15H,2-4,7-9,19H2,1H3.
What are the key properties of [5-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine?
[5-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 312.82 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117497912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).