1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine

C17H22ClFN2 — CID 79108322

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine
SMILESCCNC(c1ccn(Cc2ccc(F)cc2Cl)c1)C(C)C
InChIInChI=1S/C17H22ClFN2/c1-4-20-17(12(2)3)14-7-8-21(11-14)10-13-5-6-15(19)9-16(13)18/h5-9,11-12,17,20H,4,10H2,1-3H3
InChIKeyRBARZYMSEZUCAA-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.64
Rot. Bonds6

About 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine

1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine (PubChem CID 79108322) has the molecular formula C17H22ClFN2 and a molecular weight of 308.83 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine
PubChem CID79108322
Molecular FormulaC17H22ClFN2
Molecular Weight308.83 g/mol
Exact Mass308.15
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine
SMILESCCNC(c1ccn(Cc2ccc(F)cc2Cl)c1)C(C)C
InChIInChI=1S/C17H22ClFN2/c1-4-20-17(12(2)3)14-7-8-21(11-14)10-13-5-6-15(19)9-16(13)18/h5-9,11-12,17,20H,4,10H2,1-3H3
InChIKeyRBARZYMSEZUCAA-UHFFFAOYSA-N
XLogP4.64
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-1-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 79097640
N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 66406611
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]-N-ethylpropan-1-amine
CID 106865936
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66397357
N-ethyl-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrrol-3-yl]propan-1-amine
CID 79097392
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine
CID 79109027
N-ethyl-2-methyl-1-[1-(pyridin-2-ylmethyl)pyrrol-3-yl]propan-1-amine
CID 79097553
N-ethyl-1-[1-(2-methoxyethyl)pyrrol-3-yl]-2-methylpropan-1-amine
CID 79098074
N-ethyl-2-methyl-1-[1-(2,2,2-trifluoroethoxymethyl)pyrrol-3-yl]propan-1-amine
CID 106705503
1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
CID 79098431
N-ethyl-2-methyl-1-[1-(1,3-thiazol-5-ylmethyl)pyrrol-3-yl]propan-1-amine
CID 112641722
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]ethanamine
CID 114346672

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine (CID 79108322) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine is CCNC(c1ccn(Cc2ccc(F)cc2Cl)c1)C(C)C.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine?
The InChIKey is RBARZYMSEZUCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2/c1-4-20-17(12(2)3)14-7-8-21(11-14)10-13-5-6-15(19)9-16(13)18/h5-9,11-12,17,20H,4,10H2,1-3H3.
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine?
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine has a molecular weight of 308.83 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]-N-ethyl-2-methylpropan-1-amine is sourced from PubChem (CID 79108322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).