3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol

C12H16Cl2FNO — CID 107573798

IUPAC3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H16Cl2FNO/c1-3-12(17,4-2)7-16-8-5-9(13)11(15)10(14)6-8/h5-6,16-17H,3-4,7H2,1-2H3
InChIKeyAZRVXLNAPTYGTI-UHFFFAOYSA-N
MW280.17 g/mol
LogP4.10
Rot. Bonds5

About 3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol

3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol (PubChem CID 107573798) has the molecular formula C12H16Cl2FNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol
PubChem CID107573798
Molecular FormulaC12H16Cl2FNO
Molecular Weight280.17 g/mol
Exact Mass279.06
IUPAC Name3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H16Cl2FNO/c1-3-12(17,4-2)7-16-8-5-9(13)11(15)10(14)6-8/h5-6,16-17H,3-4,7H2,1-2H3
InChIKeyAZRVXLNAPTYGTI-UHFFFAOYSA-N
XLogP4.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid
CID 107573955
3-[(2,4,6-trichloroanilino)methyl]pentan-3-ol
CID 114492766
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]pentan-3-ol
CID 114493143
3-(3,5-dichloro-4-fluoroanilino)-N-ethylpropanamide
CID 107574011
3-[(4-bromo-2-chloroanilino)methyl]pentan-3-ol
CID 114492781
N-but-2-ynyl-3,5-dichloro-4-fluoroaniline
CID 107573881
1-(3,5-difluoroanilino)-2-methylbutan-2-ol
CID 114492692
3,5-dichloro-4-fluoro-N-(3-methoxy-3-methylbutyl)aniline
CID 107572836
3-[[(3,4,5-trifluorophenyl)methylamino]methyl]pentan-3-ol
CID 63101921
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576403
2-(3,5-dichloro-4-fluorophenyl)propan-2-ol
CID 117318974
2-(3,5-dichloro-4-fluoroanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 103579817

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol?
The IUPAC name of 3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol (CID 107573798) is 3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol?
The canonical SMILES for 3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol is CCC(O)(CC)CNc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol?
The InChIKey is AZRVXLNAPTYGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2FNO/c1-3-12(17,4-2)7-16-8-5-9(13)11(15)10(14)6-8/h5-6,16-17H,3-4,7H2,1-2H3.
What are the key properties of 3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol?
3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol has a molecular weight of 280.17 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-4-fluoroanilino)methyl]pentan-3-ol is sourced from PubChem (CID 107573798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).