3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol

C19H20FNO2 — CID 19367693

IUPAC3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol
SMILESCN(C)CC1=C(c2cccc(O)c2)c2ccc(F)cc2OCC1
InChIInChI=1S/C19H20FNO2/c1-21(2)12-14-8-9-23-18-11-15(20)6-7-17(18)19(14)13-4-3-5-16(22)10-13/h3-7,10-11,22H,8-9,12H2,1-2H3
InChIKeyXFUQIIKSMUCWGH-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.68
Rot. Bonds3

About 3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol

3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol (PubChem CID 19367693) has the molecular formula C19H20FNO2 and a molecular weight of 313.37 g/mol. Its IUPAC name is 3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol.

Molecular Properties

Compound Name3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol
PubChem CID19367693
Molecular FormulaC19H20FNO2
Molecular Weight313.37 g/mol
Exact Mass313.15
IUPAC Name3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol
SMILESCN(C)CC1=C(c2cccc(O)c2)c2ccc(F)cc2OCC1
InChIInChI=1S/C19H20FNO2/c1-21(2)12-14-8-9-23-18-11-15(20)6-7-17(18)19(14)13-4-3-5-16(22)10-13/h3-7,10-11,22H,8-9,12H2,1-2H3
InChIKeyXFUQIIKSMUCWGH-UHFFFAOYSA-N
XLogP3.68
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-2,3-dihydro-1-benzoxepin-8-ol;hydrochloride
CID 19367714
6-[(dimethylamino)methyl]-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol;hydrochloride
CID 19360496
3-[4-[(dimethylamino)methyl]-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol;hydrochloride
CID 139809082
4-(4-bromo-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl)phenol
CID 154585636
3-[2-[(dimethylamino)methyl]-7-(2-phenylethyl)-3,4-dihydronaphthalen-1-yl]phenol;hydrochloride
CID 19360482
3-(2,4-difluorophenyl)phenol
CID 11356203
1-(8-fluoro-2,3-dihydro-1-benzoxepin-4-yl)-N,N-dimethylmethanamine
CID 140995450
(4E)-7-fluoro-4-[(3-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
CID 24650428
1-(2,3-dihydro-1-benzofuran-4-yl)-N,N-dimethylmethanamine
CID 141164132
3-(4,5-dihydro-1,3-oxazol-2-yl)phenol
CID 139059691
(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)methanol
CID 167103391
7-fluoro-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 114674580

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol?
The IUPAC name of 3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol (CID 19367693) is 3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol.
What is the SMILES notation for 3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol?
The canonical SMILES for 3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol is CN(C)CC1=C(c2cccc(O)c2)c2ccc(F)cc2OCC1.
What is the InChIKey of 3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol?
The InChIKey is XFUQIIKSMUCWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2/c1-21(2)12-14-8-9-23-18-11-15(20)6-7-17(18)19(14)13-4-3-5-16(22)10-13/h3-7,10-11,22H,8-9,12H2,1-2H3.
What are the key properties of 3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol?
3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol has a molecular weight of 313.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(dimethylamino)methyl]-8-fluoro-2,3-dihydro-1-benzoxepin-5-yl]phenol is sourced from PubChem (CID 19367693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).