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

C14H16ClFN2 — CID 107883316

IUPACN-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C14H16ClFN2/c1-2-17-8-12-5-6-18(10-12)9-11-3-4-13(15)14(16)7-11/h3-7,10,17H,2,8-9H2,1H3
InChIKeyPJKZWHJPISIDAB-UHFFFAOYSA-N
MW266.75 g/mol
LogP3.44
Rot. Bonds5

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

N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine (PubChem CID 107883316) has the molecular formula C14H16ClFN2 and a molecular weight of 266.75 g/mol. Its IUPAC name is N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
PubChem CID107883316
Molecular FormulaC14H16ClFN2
Molecular Weight266.75 g/mol
Exact Mass266.10
IUPAC NameN-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C14H16ClFN2/c1-2-17-8-12-5-6-18(10-12)9-11-3-4-13(15)14(16)7-11/h3-7,10,17H,2,8-9H2,1H3
InChIKeyPJKZWHJPISIDAB-UHFFFAOYSA-N
XLogP3.44
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 107883348
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
N-[[1-[(1-methylpyrazol-4-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66404294
(Z)-5-(4-chloro-3-fluorophenyl)-N-ethyl-4-methylpent-3-en-1-amine
CID 107889142
N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66406340
[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol
CID 107883249
N-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66404585
N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
CID 66405427
N-[[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine
CID 82920458
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66405526
N-[[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66403968

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine (CID 107883316) is N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine is CCNCc1ccn(Cc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine?
The InChIKey is PJKZWHJPISIDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2/c1-2-17-8-12-5-6-18(10-12)9-11-3-4-13(15)14(16)7-11/h3-7,10,17H,2,8-9H2,1H3.
What are the key properties of N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine?
N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine has a molecular weight of 266.75 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]methyl]ethanamine is sourced from PubChem (CID 107883316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).