N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C14H17F2N3O — CID 6900114

IUPACN-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFC(F)Oc1ccc(/C=N/NC2=NCCCCC2)cc1
InChIInChI=1S/C14H17F2N3O/c15-14(16)20-12-7-5-11(6-8-12)10-18-19-13-4-2-1-3-9-17-13/h5-8,10,14H,1-4,9H2,(H,17,19)/b18-10+
InChIKeyHCCGTTVKTRDMFJ-VCHYOVAHSA-N
MW281.31 g/mol
LogP3.18
Rot. Bonds4

About N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 6900114) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID6900114
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC NameN-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFC(F)Oc1ccc(/C=N/NC2=NCCCCC2)cc1
InChIInChI=1S/C14H17F2N3O/c15-14(16)20-12-7-5-11(6-8-12)10-18-19-13-4-2-1-3-9-17-13/h5-8,10,14H,1-4,9H2,(H,17,19)/b18-10+
InChIKeyHCCGTTVKTRDMFJ-VCHYOVAHSA-N
XLogP3.18
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 6900114) is N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine is FC(F)Oc1ccc(/C=N/NC2=NCCCCC2)cc1.
What is the InChIKey of N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is HCCGTTVKTRDMFJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C14H17F2N3O/c15-14(16)20-12-7-5-11(6-8-12)10-18-19-13-4-2-1-3-9-17-13/h5-8,10,14H,1-4,9H2,(H,17,19)/b18-10+.
What are the key properties of N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 281.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 6900114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).