6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine

C10H15ClFN — CID 91611702

IUPAC6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine
SMILESCC(C)C1C(F)=NC=C(Cl)CC1C
InChIInChI=1S/C10H15ClFN/c1-6(2)9-7(3)4-8(11)5-13-10(9)12/h5-7,9H,4H2,1-3H3
InChIKeyMIYINXMGXBPLBC-UHFFFAOYSA-N
MW203.69 g/mol
LogP3.75
Rot. Bonds1

About 6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine

6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine (PubChem CID 91611702) has the molecular formula C10H15ClFN and a molecular weight of 203.69 g/mol. Its IUPAC name is 6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine
PubChem CID91611702
Molecular FormulaC10H15ClFN
Molecular Weight203.69 g/mol
Exact Mass203.09
IUPAC Name6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine
SMILESCC(C)C1C(F)=NC=C(Cl)CC1C
InChIInChI=1S/C10H15ClFN/c1-6(2)9-7(3)4-8(11)5-13-10(9)12/h5-7,9H,4H2,1-3H3
InChIKeyMIYINXMGXBPLBC-UHFFFAOYSA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.69
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-fluoro-5-propan-2-yl-4,5-dihydro-3H-azepine
CID 123302321
2-chloro-6-(chloromethyl)-5-methyl-4,5-dihydro-3H-azepine
CID 123343900

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine?
The IUPAC name of 6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine (CID 91611702) is 6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine.
What is the SMILES notation for 6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine?
The canonical SMILES for 6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine is CC(C)C1C(F)=NC=C(Cl)CC1C.
What is the InChIKey of 6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine?
The InChIKey is MIYINXMGXBPLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClFN/c1-6(2)9-7(3)4-8(11)5-13-10(9)12/h5-7,9H,4H2,1-3H3.
What are the key properties of 6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine?
6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine has a molecular weight of 203.69 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-fluoro-4-methyl-3-propan-2-yl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 91611702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).