(2S,4R)-4-chloro-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine

C16H14ClFO — CID 102371480

IUPAC(2S,4R)-4-chloro-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine
SMILESFc1cccc([C@@H]2C[C@H](Cl)Cc3ccccc3O2)c1
InChIInChI=1S/C16H14ClFO/c17-13-8-11-4-1-2-7-15(11)19-16(10-13)12-5-3-6-14(18)9-12/h1-7,9,13,16H,8,10H2/t13-,16+/m1/s1
InChIKeyAPCRCGJJNJWURN-CJNGLKHVSA-N
MW276.74 g/mol
LogP4.50
Rot. Bonds1

About (2S,4R)-4-chloro-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine

(2S,4R)-4-chloro-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine (PubChem CID 102371480) has the molecular formula C16H14ClFO and a molecular weight of 276.74 g/mol. Its IUPAC name is (2S,4R)-4-chloro-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine.

Molecular Properties

Compound Name(2S,4R)-4-chloro-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine
PubChem CID102371480
Molecular FormulaC16H14ClFO
Molecular Weight276.74 g/mol
Exact Mass276.07
IUPAC Name(2S,4R)-4-chloro-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine
SMILESFc1cccc([C@@H]2C[C@H](Cl)Cc3ccccc3O2)c1
InChIInChI=1S/C16H14ClFO/c17-13-8-11-4-1-2-7-15(11)19-16(10-13)12-5-3-6-14(18)9-12/h1-7,9,13,16H,8,10H2/t13-,16+/m1/s1
InChIKeyAPCRCGJJNJWURN-CJNGLKHVSA-N
XLogP4.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-chloro-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine?
The IUPAC name of (2S,4R)-4-chloro-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine (CID 102371480) is (2S,4R)-4-chloro-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine.
What is the SMILES notation for (2S,4R)-4-chloro-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine?
The canonical SMILES for (2S,4R)-4-chloro-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine is Fc1cccc([C@@H]2C[C@H](Cl)Cc3ccccc3O2)c1.
What is the InChIKey of (2S,4R)-4-chloro-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine?
The InChIKey is APCRCGJJNJWURN-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H14ClFO/c17-13-8-11-4-1-2-7-15(11)19-16(10-13)12-5-3-6-14(18)9-12/h1-7,9,13,16H,8,10H2/t13-,16+/m1/s1.
What are the key properties of (2S,4R)-4-chloro-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine?
(2S,4R)-4-chloro-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine has a molecular weight of 276.74 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-chloro-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine is sourced from PubChem (CID 102371480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).