1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol

C14H21ClFNO2 — CID 168638738

IUPAC1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol
SMILESCCC(CC)Oc1ccc(F)cc1NCC(O)CCl
InChIInChI=1S/C14H21ClFNO2/c1-3-12(4-2)19-14-6-5-10(16)7-13(14)17-9-11(18)8-15/h5-7,11-12,17-18H,3-4,8-9H2,1-2H3
InChIKeyHFUNJWBNDUZUMJ-UHFFFAOYSA-N
MW289.78 g/mol
LogP3.40
Rot. Bonds8

About 1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol

1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol (PubChem CID 168638738) has the molecular formula C14H21ClFNO2 and a molecular weight of 289.78 g/mol. Its IUPAC name is 1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol
PubChem CID168638738
Molecular FormulaC14H21ClFNO2
Molecular Weight289.78 g/mol
Exact Mass289.12
IUPAC Name1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol
SMILESCCC(CC)Oc1ccc(F)cc1NCC(O)CCl
InChIInChI=1S/C14H21ClFNO2/c1-3-12(4-2)19-14-6-5-10(16)7-13(14)17-9-11(18)8-15/h5-7,11-12,17-18H,3-4,8-9H2,1-2H3
InChIKeyHFUNJWBNDUZUMJ-UHFFFAOYSA-N
XLogP3.40
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[5-chloro-2-(difluoromethoxy)anilino]propan-2-ol
CID 168637427
2-[(3-chloro-2-hydroxypropyl)amino]-5-fluorophenol
CID 168640962
2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile
CID 168543435
1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol
CID 168639388
2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene
CID 107698824
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
1-chloro-3-[5-chloro-2-(trifluoromethoxy)anilino]propan-2-ol
CID 168640841
tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 168639142
1-chloro-3-(4-ethoxy-3,5-difluoroanilino)propan-2-ol
CID 168640847
1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
CID 168636388
1-chloro-3-(2-fluoro-4-methoxyanilino)propan-2-ol
CID 168636517
1-(2-amino-5-fluoroanilino)-4,4-dimethylpentan-2-ol
CID 107150865

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol (CID 168638738) is 1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol is CCC(CC)Oc1ccc(F)cc1NCC(O)CCl.
What is the InChIKey of 1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol?
The InChIKey is HFUNJWBNDUZUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO2/c1-3-12(4-2)19-14-6-5-10(16)7-13(14)17-9-11(18)8-15/h5-7,11-12,17-18H,3-4,8-9H2,1-2H3.
What are the key properties of 1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol?
1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol has a molecular weight of 289.78 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol is sourced from PubChem (CID 168638738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).