N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline

C16H16FNO — CID 66417729

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCC2Cc3ccccc32)cc1F
InChIInChI=1S/C16H16FNO/c1-19-16-7-6-13(9-15(16)17)18-10-12-8-11-4-2-3-5-14(11)12/h2-7,9,12,18H,8,10H2,1H3
InChIKeyGKAOWNOFHNZAIK-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.59
Rot. Bonds4

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline (PubChem CID 66417729) has the molecular formula C16H16FNO and a molecular weight of 257.31 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline
PubChem CID66417729
Molecular FormulaC16H16FNO
Molecular Weight257.31 g/mol
Exact Mass257.12
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCC2Cc3ccccc32)cc1F
InChIInChI=1S/C16H16FNO/c1-19-16-7-6-13(9-15(16)17)18-10-12-8-11-4-2-3-5-14(11)12/h2-7,9,12,18H,8,10H2,1H3
InChIKeyGKAOWNOFHNZAIK-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline
CID 66419291
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-fluoro-4-methoxyaniline
CID 79213733
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-dimethoxyaniline
CID 66419675
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 105003671
3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine
CID 66396181
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-fluoro-4-methoxyaniline
CID 103276193
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid
CID 81282709
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline
CID 60816642
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
CID 66419876
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 60817584
1-[(3-fluoro-4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 71922621
3-fluoro-4-methoxy-N-methylaniline
CID 21307269

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline (CID 66417729) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline is COc1ccc(NCC2Cc3ccccc32)cc1F.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline?
The InChIKey is GKAOWNOFHNZAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO/c1-19-16-7-6-13(9-15(16)17)18-10-12-8-11-4-2-3-5-14(11)12/h2-7,9,12,18H,8,10H2,1H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline has a molecular weight of 257.31 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline is sourced from PubChem (CID 66417729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).