4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol

C16H24FNO2 — CID 65077277

IUPAC4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol
SMILESCOc1ccc(C2(O)CCCN(C(C)C)CC2)cc1F
InChIInChI=1S/C16H24FNO2/c1-12(2)18-9-4-7-16(19,8-10-18)13-5-6-15(20-3)14(17)11-13/h5-6,11-12,19H,4,7-10H2,1-3H3
InChIKeyZAZZDFAIDPTGMA-UHFFFAOYSA-N
MW281.37 g/mol
LogP2.92
Rot. Bonds3

About 4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol

4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol (PubChem CID 65077277) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol
PubChem CID65077277
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Name4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol
SMILESCOc1ccc(C2(O)CCCN(C(C)C)CC2)cc1F
InChIInChI=1S/C16H24FNO2/c1-12(2)18-9-4-7-16(19,8-10-18)13-5-6-15(20-3)14(17)11-13/h5-6,11-12,19H,4,7-10H2,1-3H3
InChIKeyZAZZDFAIDPTGMA-UHFFFAOYSA-N
XLogP2.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol?
The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol (CID 65077277) is 4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol.
What is the SMILES notation for 4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol?
The canonical SMILES for 4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol is COc1ccc(C2(O)CCCN(C(C)C)CC2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol?
The InChIKey is ZAZZDFAIDPTGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-12(2)18-9-4-7-16(19,8-10-18)13-5-6-15(20-3)14(17)11-13/h5-6,11-12,19H,4,7-10H2,1-3H3.
What are the key properties of 4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol?
4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol has a molecular weight of 281.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol is sourced from PubChem (CID 65077277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).