3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline

C13H12Cl2F2N2O — CID 66397700

IUPAC3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline
SMILESCn1ccc(CNc2cc(Cl)c(OC(F)F)c(Cl)c2)c1
InChIInChI=1S/C13H12Cl2F2N2O/c1-19-3-2-8(7-19)6-18-9-4-10(14)12(11(15)5-9)20-13(16)17/h2-5,7,13,18H,6H2,1H3
InChIKeyWTMBNJOTUWLJKJ-UHFFFAOYSA-N
MW321.15 g/mol
LogP4.55
Rot. Bonds5

About 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline

3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline (PubChem CID 66397700) has the molecular formula C13H12Cl2F2N2O and a molecular weight of 321.15 g/mol. Its IUPAC name is 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline
PubChem CID66397700
Molecular FormulaC13H12Cl2F2N2O
Molecular Weight321.15 g/mol
Exact Mass320.03
IUPAC Name3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline
SMILESCn1ccc(CNc2cc(Cl)c(OC(F)F)c(Cl)c2)c1
InChIInChI=1S/C13H12Cl2F2N2O/c1-19-3-2-8(7-19)6-18-9-4-10(14)12(11(15)5-9)20-13(16)17/h2-5,7,13,18H,6H2,1H3
InChIKeyWTMBNJOTUWLJKJ-UHFFFAOYSA-N
XLogP4.55
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dichloro-4-(difluoromethoxy)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755449
3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline
CID 62761014
3,5-dichloro-4-(difluoromethoxy)-N-(thiophen-2-ylmethyl)aniline
CID 54864800
N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399550
3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline
CID 116501176
N-[(1-methylpyrrol-3-yl)methyl]-3-(trifluoromethoxy)aniline
CID 66398939
3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62743219
6-chloro-5-methyl-N-[(1-methylpyrrol-3-yl)methyl]pyridin-3-amine
CID 115925226
3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline
CID 63449963
N-[(1-methylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 66397431
3-methyl-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399139
3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 115909478

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline (CID 66397700) is 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline is Cn1ccc(CNc2cc(Cl)c(OC(F)F)c(Cl)c2)c1.
What is the InChIKey of 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline?
The InChIKey is WTMBNJOTUWLJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F2N2O/c1-19-3-2-8(7-19)6-18-9-4-10(14)12(11(15)5-9)20-13(16)17/h2-5,7,13,18H,6H2,1H3.
What are the key properties of 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline?
3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline has a molecular weight of 321.15 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 66397700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).