2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol

C17H18FNO — CID 115958904

IUPAC2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
SMILESOc1c(F)cccc1CN1CCc2ccccc2CC1
InChIInChI=1S/C17H18FNO/c18-16-7-3-6-15(17(16)20)12-19-10-8-13-4-1-2-5-14(13)9-11-19/h1-7,20H,8-12H2
InChIKeyBDROMDWWUAKCEE-UHFFFAOYSA-N
MW271.33 g/mol
LogP3.13
Rot. Bonds2

About 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol

2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol (PubChem CID 115958904) has the molecular formula C17H18FNO and a molecular weight of 271.33 g/mol. Its IUPAC name is 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol.

Molecular Properties

Compound Name2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
PubChem CID115958904
Molecular FormulaC17H18FNO
Molecular Weight271.33 g/mol
Exact Mass271.14
IUPAC Name2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
SMILESOc1c(F)cccc1CN1CCc2ccccc2CC1
InChIInChI=1S/C17H18FNO/c18-16-7-3-6-15(17(16)20)12-19-10-8-13-4-1-2-5-14(13)9-11-19/h1-7,20H,8-12H2
InChIKeyBDROMDWWUAKCEE-UHFFFAOYSA-N
XLogP3.13
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
CID 115903994
5-bromo-2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 46256877
2-[(3-ethylpiperidin-1-yl)methyl]-6-fluorophenol
CID 112616106
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934442
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol
CID 117220761
(1S,2S)-1-(dimethylamino)-1'-[(3-fluoro-2-hydroxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 133125032
1-[(2,3-difluorophenyl)methyl]azetidine
CID 126989798
1-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 10242192
N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 43917791
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol
CID 71944660
2-fluoro-3-(pyrrolidin-1-ylmethyl)phenol
CID 68619301
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol?
The IUPAC name of 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol (CID 115958904) is 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol.
What is the SMILES notation for 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol?
The canonical SMILES for 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol is Oc1c(F)cccc1CN1CCc2ccccc2CC1.
What is the InChIKey of 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol?
The InChIKey is BDROMDWWUAKCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO/c18-16-7-3-6-15(17(16)20)12-19-10-8-13-4-1-2-5-14(13)9-11-19/h1-7,20H,8-12H2.
What are the key properties of 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol?
2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol has a molecular weight of 271.33 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol is sourced from PubChem (CID 115958904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).