3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline

C16H16Cl2FNO — CID 114452683

IUPAC3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2cc(F)cc(Cl)c2)cc1Cl
InChIInChI=1S/C16H16Cl2FNO/c1-2-5-21-16-4-3-14(9-15(16)18)20-10-11-6-12(17)8-13(19)7-11/h3-4,6-9,20H,2,5,10H2,1H3
InChIKeyYELHEUASKYRUMV-UHFFFAOYSA-N
MW328.21 g/mol
LogP5.53
Rot. Bonds6

About 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline

3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline (PubChem CID 114452683) has the molecular formula C16H16Cl2FNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline.

Molecular Properties

Compound Name3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
PubChem CID114452683
Molecular FormulaC16H16Cl2FNO
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2cc(F)cc(Cl)c2)cc1Cl
InChIInChI=1S/C16H16Cl2FNO/c1-2-5-21-16-4-3-14(9-15(16)18)20-10-11-6-12(17)8-13(19)7-11/h3-4,6-9,20H,2,5,10H2,1H3
InChIKeyYELHEUASKYRUMV-UHFFFAOYSA-N
XLogP5.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.21
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
CID 114452826
3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline
CID 63451065
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 114452169
3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 63450802
3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409189
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline
CID 63451154
3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline
CID 60935346
3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66414383
N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114452668
N-[(3-chloro-5-fluorophenyl)methyl]-6-fluoropyridin-3-amine
CID 104937745
N-[(3-chloro-5-fluorophenyl)methyl]quinoxalin-6-amine
CID 114452658
3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline
CID 55114654

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline?
The IUPAC name of 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline (CID 114452683) is 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline.
What is the SMILES notation for 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline?
The canonical SMILES for 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline is CCCOc1ccc(NCc2cc(F)cc(Cl)c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline?
The InChIKey is YELHEUASKYRUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FNO/c1-2-5-21-16-4-3-14(9-15(16)18)20-10-11-6-12(17)8-13(19)7-11/h3-4,6-9,20H,2,5,10H2,1H3.
What are the key properties of 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline?
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline has a molecular weight of 328.21 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline is sourced from PubChem (CID 114452683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).