N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C18H20FNO — CID 43763270

IUPACN-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2NCc1ccc(F)cc1
InChIInChI=1S/C18H20FNO/c1-13-4-2-5-16-17(6-3-11-21-18(13)16)20-12-14-7-9-15(19)10-8-14/h2,4-5,7-10,17,20H,3,6,11-12H2,1H3
InChIKeyUCEIAILVNDUZDF-UHFFFAOYSA-N
MW285.36 g/mol
LogP4.14
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43763270) has the molecular formula C18H20FNO and a molecular weight of 285.36 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43763270
Molecular FormulaC18H20FNO
Molecular Weight285.36 g/mol
Exact Mass285.15
IUPAC NameN-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2NCc1ccc(F)cc1
InChIInChI=1S/C18H20FNO/c1-13-4-2-5-16-17(6-3-11-21-18(13)16)20-12-14-7-9-15(19)10-8-14/h2,4-5,7-10,17,20H,3,6,11-12H2,1H3
InChIKeyUCEIAILVNDUZDF-UHFFFAOYSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43763270) is N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cccc2c1OCCCC2NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is UCEIAILVNDUZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO/c1-13-4-2-5-16-17(6-3-11-21-18(13)16)20-12-14-7-9-15(19)10-8-14/h2,4-5,7-10,17,20H,3,6,11-12H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 285.36 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43763270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).