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

C14H15F2NO — CID 79768522

IUPAC(3-amino-2,6-difluorophenyl)-(cyclohepten-1-yl)methanone
SMILESNc1ccc(F)c(C(=O)C2=CCCCCC2)c1F
InChIInChI=1S/C14H15F2NO/c15-10-7-8-11(17)13(16)12(10)14(18)9-5-3-1-2-4-6-9/h5,7-8H,1-4,6,17H2
InChIKeySMXXHUVHWNEXEW-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.62
Rot. Bonds2

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

(3-amino-2,6-difluorophenyl)-(cyclohepten-1-yl)methanone (PubChem CID 79768522) has the molecular formula C14H15F2NO and a molecular weight of 251.28 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(cyclohepten-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-(cyclohepten-1-yl)methanone
PubChem CID79768522
Molecular FormulaC14H15F2NO
Molecular Weight251.28 g/mol
Exact Mass251.11
IUPAC Name(3-amino-2,6-difluorophenyl)-(cyclohepten-1-yl)methanone
SMILESNc1ccc(F)c(C(=O)C2=CCCCCC2)c1F
InChIInChI=1S/C14H15F2NO/c15-10-7-8-11(17)13(16)12(10)14(18)9-5-3-1-2-4-6-9/h5,7-8H,1-4,6,17H2
InChIKeySMXXHUVHWNEXEW-UHFFFAOYSA-N
XLogP3.62
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1E)-cycloocten-1-yl]-(2,6-difluorophenyl)methanone
CID 106652041
cyclohexen-1-yl-(2,6-difluorophenyl)methanone
CID 62078294
cyclohexen-1-yl-(2,3,4,5,6-pentafluorophenyl)methanone
CID 62080486
[(1E)-cycloocten-1-yl]-(3,5-difluorophenyl)methanone
CID 106651781
(4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone
CID 106655438
[2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone
CID 106652173
(3-amino-2,6-difluorophenyl)-phenylmethanone
CID 79772791
[(1E)-cycloocten-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 106652070
cyclohepten-1-yl-(3-fluoro-4-pyridinyl)methanone
CID 103450510
1-(3-amino-2,6-difluorophenyl)-2-chloroethanone
CID 171017114
cycloheptene-1-carboxamide
CID 22261654
(3-amino-2,6-difluorophenyl)-(2,5-difluorophenyl)methanone
CID 79773346

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-(cyclohepten-1-yl)methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-(cyclohepten-1-yl)methanone (CID 79768522) is (3-amino-2,6-difluorophenyl)-(cyclohepten-1-yl)methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(cyclohepten-1-yl)methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-(cyclohepten-1-yl)methanone is Nc1ccc(F)c(C(=O)C2=CCCCCC2)c1F.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-(cyclohepten-1-yl)methanone?
The InChIKey is SMXXHUVHWNEXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO/c15-10-7-8-11(17)13(16)12(10)14(18)9-5-3-1-2-4-6-9/h5,7-8H,1-4,6,17H2.
What are the key properties of (3-amino-2,6-difluorophenyl)-(cyclohepten-1-yl)methanone?
(3-amino-2,6-difluorophenyl)-(cyclohepten-1-yl)methanone has a molecular weight of 251.28 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-(cyclohepten-1-yl)methanone is sourced from PubChem (CID 79768522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).