1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol

C16H26FNO3 — CID 114839425

IUPAC1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol
SMILESCOc1cc(NCC(O)COCCCC(C)C)ccc1F
InChIInChI=1S/C16H26FNO3/c1-12(2)5-4-8-21-11-14(19)10-18-13-6-7-15(17)16(9-13)20-3/h6-7,9,12,14,18-19H,4-5,8,10-11H2,1-3H3
InChIKeyVPFJDNQWPKWYGK-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.06
Rot. Bonds10

About 1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol

1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol (PubChem CID 114839425) has the molecular formula C16H26FNO3 and a molecular weight of 299.39 g/mol. Its IUPAC name is 1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol
PubChem CID114839425
Molecular FormulaC16H26FNO3
Molecular Weight299.39 g/mol
Exact Mass299.19
IUPAC Name1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol
SMILESCOc1cc(NCC(O)COCCCC(C)C)ccc1F
InChIInChI=1S/C16H26FNO3/c1-12(2)5-4-8-21-11-14(19)10-18-13-6-7-15(17)16(9-13)20-3/h6-7,9,12,14,18-19H,4-5,8,10-11H2,1-3H3
InChIKeyVPFJDNQWPKWYGK-UHFFFAOYSA-N
XLogP3.06
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60898960
1-(3-bromo-4-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 63333784
1-(3-fluoro-5-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 79055009
1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
CID 168636388
1-(4-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900494
1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol
CID 60901755
1-(3-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900514
1-(3,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60898959
1-(5-fluoro-2-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60902028
1-(2-bromo-4,6-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900257
1-(3-fluoro-4-methylanilino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989211
1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol
CID 106989570

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol?
The IUPAC name of 1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol (CID 114839425) is 1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol.
What is the SMILES notation for 1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol?
The canonical SMILES for 1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol is COc1cc(NCC(O)COCCCC(C)C)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol?
The InChIKey is VPFJDNQWPKWYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNO3/c1-12(2)5-4-8-21-11-14(19)10-18-13-6-7-15(17)16(9-13)20-3/h6-7,9,12,14,18-19H,4-5,8,10-11H2,1-3H3.
What are the key properties of 1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol?
1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol has a molecular weight of 299.39 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol is sourced from PubChem (CID 114839425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).