1-fluoro-3-methoxy-5-phenylcyclohexa-2,4-dien-1-amine

C13H14FNO — CID 68728208

IUPAC1-fluoro-3-methoxy-5-phenylcyclohexa-2,4-dien-1-amine
SMILESCOC1=CC(N)(F)CC(c2ccccc2)=C1
InChIInChI=1S/C13H14FNO/c1-16-12-7-11(8-13(14,15)9-12)10-5-3-2-4-6-10/h2-7,9H,8,15H2,1H3
InChIKeyVXPJKPLLTNOUOZ-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.63
Rot. Bonds2

About 1-fluoro-3-methoxy-5-phenylcyclohexa-2,4-dien-1-amine

1-fluoro-3-methoxy-5-phenylcyclohexa-2,4-dien-1-amine (PubChem CID 68728208) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 1-fluoro-3-methoxy-5-phenylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-fluoro-3-methoxy-5-phenylcyclohexa-2,4-dien-1-amine
PubChem CID68728208
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name1-fluoro-3-methoxy-5-phenylcyclohexa-2,4-dien-1-amine
SMILESCOC1=CC(N)(F)CC(c2ccccc2)=C1
InChIInChI=1S/C13H14FNO/c1-16-12-7-11(8-13(14,15)9-12)10-5-3-2-4-6-10/h2-7,9H,8,15H2,1H3
InChIKeyVXPJKPLLTNOUOZ-UHFFFAOYSA-N
XLogP2.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 170991680
2-amino-5-(1-hydroxy-3-methoxy-5-phenylcyclohexa-2,4-dien-1-yl)-3-methyl-5-phenylimidazol-4-one
CID 174579319
3,3-dimethyl-5-phenylcyclohexa-1,5-dien-1-amine
CID 172827488
benzene;1,1'-biphenyl;ethane
CID 158550617
1,2-difluoro-5-phenylcyclohexa-2,4-dien-1-amine
CID 174700520
1,4-diphenylbenzene;ethane;methanamine
CID 168951795
5,5-difluoro-1-phenylcyclohexa-1,3-diene
CID 21252411
1,1'-biphenyl;ethane;hydrobromide
CID 90342014
benzene;1,1'-biphenyl;ethane;methane
CID 161215689
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
5-methoxy-5-methyl-1-phenylcyclohexa-1,3-diene
CID 150430637
5-fluoro-5-methoxy-2-phenylcyclohexa-1,3-diene
CID 174457167

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-methoxy-5-phenylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-fluoro-3-methoxy-5-phenylcyclohexa-2,4-dien-1-amine (CID 68728208) is 1-fluoro-3-methoxy-5-phenylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-fluoro-3-methoxy-5-phenylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-fluoro-3-methoxy-5-phenylcyclohexa-2,4-dien-1-amine is COC1=CC(N)(F)CC(c2ccccc2)=C1.
What is the InChIKey of 1-fluoro-3-methoxy-5-phenylcyclohexa-2,4-dien-1-amine?
The InChIKey is VXPJKPLLTNOUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-16-12-7-11(8-13(14,15)9-12)10-5-3-2-4-6-10/h2-7,9H,8,15H2,1H3.
What are the key properties of 1-fluoro-3-methoxy-5-phenylcyclohexa-2,4-dien-1-amine?
1-fluoro-3-methoxy-5-phenylcyclohexa-2,4-dien-1-amine has a molecular weight of 219.26 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methoxy-5-phenylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 68728208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).