1-(4-chloro-3-fluorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine

C16H22ClFN2 — CID 82993503

IUPAC1-(4-chloro-3-fluorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine
SMILESCC(NCC1CCN(C2CC2)C1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H22ClFN2/c1-11(13-2-5-15(17)16(18)8-13)19-9-12-6-7-20(10-12)14-3-4-14/h2,5,8,11-12,14,19H,3-4,6-7,9-10H2,1H3
InChIKeyVSHSALITIJWGSH-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.61
Rot. Bonds5

About 1-(4-chloro-3-fluorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine

1-(4-chloro-3-fluorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine (PubChem CID 82993503) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine
PubChem CID82993503
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC Name1-(4-chloro-3-fluorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine
SMILESCC(NCC1CCN(C2CC2)C1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H22ClFN2/c1-11(13-2-5-15(17)16(18)8-13)19-9-12-6-7-20(10-12)14-3-4-14/h2,5,8,11-12,14,19H,3-4,6-7,9-10H2,1H3
InChIKeyVSHSALITIJWGSH-UHFFFAOYSA-N
XLogP3.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 60857448
1-(5-chlorothiophen-3-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine
CID 102976400
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(2,3-dichlorophenyl)ethanamine
CID 103777374
1-(4-chloro-3-fluorophenyl)-N-[(4-methylmorpholin-2-yl)methyl]ethanamine
CID 83069145
1-(4-chloro-3-fluorophenyl)-N-[(2-methylcyclopropyl)methyl]ethanamine
CID 115879137
1-(3,4-difluorophenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
CID 61207729
1-(3,4-dichlorophenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
CID 61207358
1-(3,4-difluorophenyl)-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 61013117
1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
CID 54927743
N-[(2-chloro-5-fluorophenyl)methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine
CID 102615523
1-(3-chlorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]propan-1-amine
CID 60857454
1-cyclopropyl-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)methanamine
CID 60856973

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine (CID 82993503) is 1-(4-chloro-3-fluorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine is CC(NCC1CCN(C2CC2)C1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine?
The InChIKey is VSHSALITIJWGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-11(13-2-5-15(17)16(18)8-13)19-9-12-6-7-20(10-12)14-3-4-14/h2,5,8,11-12,14,19H,3-4,6-7,9-10H2,1H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine?
1-(4-chloro-3-fluorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine has a molecular weight of 296.82 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]ethanamine is sourced from PubChem (CID 82993503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).