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

C16H20ClFN2 — CID 102856743

IUPACN-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccn1Cc1cccc(Cl)c1F
InChIInChI=1S/C16H20ClFN2/c1-12(2)9-19-10-14-6-4-8-20(14)11-13-5-3-7-15(17)16(13)18/h3-8,12,19H,9-11H2,1-2H3
InChIKeyHLWFCUKVXZWEGC-UHFFFAOYSA-N
MW294.80 g/mol
LogP4.07
Rot. Bonds6

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

N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 102856743) has the molecular formula C16H20ClFN2 and a molecular weight of 294.80 g/mol. Its IUPAC name is N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID102856743
Molecular FormulaC16H20ClFN2
Molecular Weight294.80 g/mol
Exact Mass294.13
IUPAC NameN-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccn1Cc1cccc(Cl)c1F
InChIInChI=1S/C16H20ClFN2/c1-12(2)9-19-10-14-6-4-8-20(14)11-13-5-3-7-15(17)16(13)18/h3-8,12,19H,9-11H2,1-2H3
InChIKeyHLWFCUKVXZWEGC-UHFFFAOYSA-N
XLogP4.07
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.80
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(2,3-difluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine
CID 66402047
N-[[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine
CID 104792951
N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine
CID 66402822
N-[[1-[(2,3-dichlorophenyl)methyl]imidazol-2-yl]methyl]-2-methylpropan-1-amine
CID 107307271
N-[[1-[(3-chloro-2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 102861828
1-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]ethanamine
CID 102856756
N-[(3-chloro-2-fluorophenyl)methyl]-2-cyclopropylpropan-1-amine
CID 115695890
2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methyl]propan-1-amine
CID 66403801
3-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 115695888
2-methyl-N-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66402434
N-[[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 102856727
4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114489002

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine (CID 102856743) is N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cccn1Cc1cccc(Cl)c1F.
What is the InChIKey of N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is HLWFCUKVXZWEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2/c1-12(2)9-19-10-14-6-4-8-20(14)11-13-5-3-7-15(17)16(13)18/h3-8,12,19H,9-11H2,1-2H3.
What are the key properties of N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine?
N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 294.80 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chloro-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 102856743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).