(4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol

C16H15ClFNO2 — CID 177336609

IUPAC(4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol
SMILESOCc1c(F)c(Cl)cc2c1N(Cc1ccccc1)CCO2
InChIInChI=1S/C16H15ClFNO2/c17-13-8-14-16(12(10-20)15(13)18)19(6-7-21-14)9-11-4-2-1-3-5-11/h1-5,8,20H,6-7,9-10H2
InChIKeyYWLWCTAPSJFKLM-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.37
Rot. Bonds3

About (4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol

(4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol (PubChem CID 177336609) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is (4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol.

Molecular Properties

Compound Name(4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol
PubChem CID177336609
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Name(4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol
SMILESOCc1c(F)c(Cl)cc2c1N(Cc1ccccc1)CCO2
InChIInChI=1S/C16H15ClFNO2/c17-13-8-14-16(12(10-20)15(13)18)19(6-7-21-14)9-11-4-2-1-3-5-11/h1-5,8,20H,6-7,9-10H2
InChIKeyYWLWCTAPSJFKLM-UHFFFAOYSA-N
XLogP3.37
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7-chloro-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)methanol
CID 177336822
5-(4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)-1,3-oxazolidine-2,4-dione
CID 177336492
7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile
CID 177336430
4-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-5-amine
CID 82345565
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365
2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline
CID 117221511
7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine
CID 177336829
2-[8-amino-5-(2-phenylethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepin-4-yl]ethanol
CID 71228822
4-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-5-amine
CID 82345504
[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanol
CID 82058003
1-benzyl-6-chloro-5-fluoro-2,3-dihydroindole-4-carboxylic acid
CID 171787789
12-benzyl-3,9-dioxa-2,12-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 22163454

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol?
The IUPAC name of (4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol (CID 177336609) is (4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol.
What is the SMILES notation for (4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol?
The canonical SMILES for (4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol is OCc1c(F)c(Cl)cc2c1N(Cc1ccccc1)CCO2.
What is the InChIKey of (4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol?
The InChIKey is YWLWCTAPSJFKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c17-13-8-14-16(12(10-20)15(13)18)19(6-7-21-14)9-11-4-2-1-3-5-11/h1-5,8,20H,6-7,9-10H2.
What are the key properties of (4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol?
(4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol has a molecular weight of 307.75 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-7-chloro-6-fluoro-2,3-dihydro-1,4-benzoxazin-5-yl)methanol is sourced from PubChem (CID 177336609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).