6-chloro-7,8,9,10-tetrafluorobenzo[b][1,4]benzoxazepine

C13H4ClF4NO — CID 14321062

IUPAC6-chloro-7,8,9,10-tetrafluorobenzo[b][1,4]benzoxazepine
SMILESFc1c(F)c(F)c2c(c1F)Oc1ccccc1N=C2Cl
InChIInChI=1S/C13H4ClF4NO/c14-13-7-8(15)9(16)10(17)11(18)12(7)20-6-4-2-1-3-5(6)19-13/h1-4H
InChIKeyMQRCERDZYASPSY-UHFFFAOYSA-N
MW301.63 g/mol
LogP4.67
Rot. Bonds

About 6-chloro-7,8,9,10-tetrafluorobenzo[b][1,4]benzoxazepine

6-chloro-7,8,9,10-tetrafluorobenzo[b][1,4]benzoxazepine (PubChem CID 14321062) has the molecular formula C13H4ClF4NO and a molecular weight of 301.63 g/mol. Its IUPAC name is 6-chloro-7,8,9,10-tetrafluorobenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-chloro-7,8,9,10-tetrafluorobenzo[b][1,4]benzoxazepine
PubChem CID14321062
Molecular FormulaC13H4ClF4NO
Molecular Weight301.63 g/mol
Exact Mass300.99
IUPAC Name6-chloro-7,8,9,10-tetrafluorobenzo[b][1,4]benzoxazepine
SMILESFc1c(F)c(F)c2c(c1F)Oc1ccccc1N=C2Cl
InChIInChI=1S/C13H4ClF4NO/c14-13-7-8(15)9(16)10(17)11(18)12(7)20-6-4-2-1-3-5(6)19-13/h1-4H
InChIKeyMQRCERDZYASPSY-UHFFFAOYSA-N
XLogP4.67
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.63
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7,8,9,10-tetrafluorobenzo[b][1,4]benzoxazepine?
The IUPAC name of 6-chloro-7,8,9,10-tetrafluorobenzo[b][1,4]benzoxazepine (CID 14321062) is 6-chloro-7,8,9,10-tetrafluorobenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-chloro-7,8,9,10-tetrafluorobenzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-chloro-7,8,9,10-tetrafluorobenzo[b][1,4]benzoxazepine is Fc1c(F)c(F)c2c(c1F)Oc1ccccc1N=C2Cl.
What is the InChIKey of 6-chloro-7,8,9,10-tetrafluorobenzo[b][1,4]benzoxazepine?
The InChIKey is MQRCERDZYASPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4ClF4NO/c14-13-7-8(15)9(16)10(17)11(18)12(7)20-6-4-2-1-3-5(6)19-13/h1-4H.
What are the key properties of 6-chloro-7,8,9,10-tetrafluorobenzo[b][1,4]benzoxazepine?
6-chloro-7,8,9,10-tetrafluorobenzo[b][1,4]benzoxazepine has a molecular weight of 301.63 g/mol, XLogP of 4.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7,8,9,10-tetrafluorobenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 14321062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).