3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline

C15H17ClF2N2O — CID 62474024

IUPAC3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
SMILESCc1cc(CNc2ccc(OC(F)F)c(Cl)c2)c(C)n1C
InChIInChI=1S/C15H17ClF2N2O/c1-9-6-11(10(2)20(9)3)8-19-12-4-5-14(13(16)7-12)21-15(17)18/h4-7,15,19H,8H2,1-3H3
InChIKeySJEPBBRZNBVQEM-UHFFFAOYSA-N
MW314.76 g/mol
LogP4.51
Rot. Bonds5

About 3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline

3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline (PubChem CID 62474024) has the molecular formula C15H17ClF2N2O and a molecular weight of 314.76 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
PubChem CID62474024
Molecular FormulaC15H17ClF2N2O
Molecular Weight314.76 g/mol
Exact Mass314.10
IUPAC Name3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
SMILESCc1cc(CNc2ccc(OC(F)F)c(Cl)c2)c(C)n1C
InChIInChI=1S/C15H17ClF2N2O/c1-9-6-11(10(2)20(9)3)8-19-12-4-5-14(13(16)7-12)21-15(17)18/h4-7,15,19H,8H2,1-3H3
InChIKeySJEPBBRZNBVQEM-UHFFFAOYSA-N
XLogP4.51
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.76
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline (CID 62474024) is 3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline is Cc1cc(CNc2ccc(OC(F)F)c(Cl)c2)c(C)n1C.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
The InChIKey is SJEPBBRZNBVQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF2N2O/c1-9-6-11(10(2)20(9)3)8-19-12-4-5-14(13(16)7-12)21-15(17)18/h4-7,15,19H,8H2,1-3H3.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline?
3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline has a molecular weight of 314.76 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 62474024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).