(3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone

C12H14F2N2O2 — CID 79772968

IUPAC(3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone
SMILESNc1ccc(F)c(C(=O)N2CCCOCC2)c1F
InChIInChI=1S/C12H14F2N2O2/c13-8-2-3-9(15)11(14)10(8)12(17)16-4-1-6-18-7-5-16/h2-3H,1,4-7,15H2
InChIKeySWPIHZAGCRVZAI-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.41
Rot. Bonds1

About (3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone

(3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 79772968) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone
PubChem CID79772968
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name(3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone
SMILESNc1ccc(F)c(C(=O)N2CCCOCC2)c1F
InChIInChI=1S/C12H14F2N2O2/c13-8-2-3-9(15)11(14)10(8)12(17)16-4-1-6-18-7-5-16/h2-3H,1,4-7,15H2
InChIKeySWPIHZAGCRVZAI-UHFFFAOYSA-N
XLogP1.41
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 79767871
(3-amino-2,6-difluorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79773364
(2,6-difluorophenyl)-morpholin-4-ylmethanone
CID 532216
(3-amino-2,6-difluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 79772864
(2,6-difluoro-3-nitrophenyl)-morpholin-4-ylmethanone
CID 2781778
(3-amino-2,6-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 79773430
1-(3-amino-2,6-difluorobenzoyl)piperidine-3-carboxamide
CID 79768262
(3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 79759271
(3-amino-2,6-difluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 79773812
(3-amino-2,6-difluorophenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 79759552
(4-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62060048
4-(3-amino-2,6-difluorobenzoyl)piperazine-2,6-dione
CID 79772834

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone (CID 79772968) is (3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone is Nc1ccc(F)c(C(=O)N2CCCOCC2)c1F.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is SWPIHZAGCRVZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c13-8-2-3-9(15)11(14)10(8)12(17)16-4-1-6-18-7-5-16/h2-3H,1,4-7,15H2.
What are the key properties of (3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone?
(3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 256.25 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 79772968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).