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

C15H16ClF2NO2 — CID 43121348

IUPAC3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline
SMILESCc1cc(C(C)Nc2ccc(OC(F)F)c(Cl)c2)c(C)o1
InChIInChI=1S/C15H16ClF2NO2/c1-8-6-12(10(3)20-8)9(2)19-11-4-5-14(13(16)7-11)21-15(17)18/h4-7,9,15,19H,1-3H3
InChIKeyIZSRKQMCQIDLPV-UHFFFAOYSA-N
MW315.75 g/mol
LogP5.32
Rot. Bonds5

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

3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline (PubChem CID 43121348) has the molecular formula C15H16ClF2NO2 and a molecular weight of 315.75 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline
PubChem CID43121348
Molecular FormulaC15H16ClF2NO2
Molecular Weight315.75 g/mol
Exact Mass315.08
IUPAC Name3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline
SMILESCc1cc(C(C)Nc2ccc(OC(F)F)c(Cl)c2)c(C)o1
InChIInChI=1S/C15H16ClF2NO2/c1-8-6-12(10(3)20-8)9(2)19-11-4-5-14(13(16)7-11)21-15(17)18/h4-7,9,15,19H,1-3H3
InChIKeyIZSRKQMCQIDLPV-UHFFFAOYSA-N
XLogP5.32
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.75
LogP ≤ 55.32
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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Related Compounds

N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-fluoroaniline
CID 43121304
2-N-[3-chloro-4-(difluoromethoxy)phenyl]propane-1,2-diamine
CID 103387363
3-chloro-4-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64988284
3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline
CID 43727176
methyl 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-fluorobenzoate
CID 43715486
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methoxypyridin-3-amine
CID 43121192
4-[(dimethylamino)methyl]-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline
CID 43747364
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2,5-dimethoxyaniline
CID 43121263
2-bromo-4-[1-(2,5-dimethylfuran-3-yl)ethylamino]benzonitrile
CID 107276207
3-chloro-N-[1-(2-chlorophenyl)ethyl]-4-methoxyaniline
CID 43079492
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1H-indazol-5-amine
CID 43691017
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea
CID 17298126

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline (CID 43121348) is 3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline is Cc1cc(C(C)Nc2ccc(OC(F)F)c(Cl)c2)c(C)o1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline?
The InChIKey is IZSRKQMCQIDLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2NO2/c1-8-6-12(10(3)20-8)9(2)19-11-4-5-14(13(16)7-11)21-15(17)18/h4-7,9,15,19H,1-3H3.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline?
3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline has a molecular weight of 315.75 g/mol, XLogP of 5.32, 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-dimethylfuran-3-yl)ethyl]aniline is sourced from PubChem (CID 43121348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).