3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol

C14H20FNO2 — CID 110013521

IUPAC3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
SMILESCC(CCO)NC1CCCOc2cc(F)ccc21
InChIInChI=1S/C14H20FNO2/c1-10(6-7-17)16-13-3-2-8-18-14-9-11(15)4-5-12(13)14/h4-5,9-10,13,16-17H,2-3,6-8H2,1H3
InChIKeyNQJQPCVKYUKJCN-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.40
Rot. Bonds4

About 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol

3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol (PubChem CID 110013521) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol.

Molecular Properties

Compound Name3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
PubChem CID110013521
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
SMILESCC(CCO)NC1CCCOc2cc(F)ccc21
InChIInChI=1S/C14H20FNO2/c1-10(6-7-17)16-13-3-2-8-18-14-9-11(15)4-5-12(13)14/h4-5,9-10,13,16-17H,2-3,6-8H2,1H3
InChIKeyNQJQPCVKYUKJCN-UHFFFAOYSA-N
XLogP2.40
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol with MolForge

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Related Compounds

8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81482118
(2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol
CID 103778563
[3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol
CID 99782512
3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol
CID 106348992
3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol
CID 81338825
3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol
CID 103785521
1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 75446547
(1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol
CID 99777272
4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol
CID 99777281
(3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol
CID 99820729
4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol
CID 99777283
(5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 99853403

Frequently Asked Questions

What is the IUPAC name of 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol?
The IUPAC name of 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol (CID 110013521) is 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol.
What is the SMILES notation for 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol?
The canonical SMILES for 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol is CC(CCO)NC1CCCOc2cc(F)ccc21.
What is the InChIKey of 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol?
The InChIKey is NQJQPCVKYUKJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-10(6-7-17)16-13-3-2-8-18-14-9-11(15)4-5-12(13)14/h4-5,9-10,13,16-17H,2-3,6-8H2,1H3.
What are the key properties of 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol?
3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol has a molecular weight of 253.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol is sourced from PubChem (CID 110013521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).