N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline

C16H13F4N — CID 66416970

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline
SMILESFc1ccc(C(F)(F)F)cc1NCC1Cc2ccccc21
InChIInChI=1S/C16H13F4N/c17-14-6-5-12(16(18,19)20)8-15(14)21-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,21H,7,9H2
InChIKeyRMCVPJJKEOUOHM-UHFFFAOYSA-N
MW295.28 g/mol
LogP4.60
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline (PubChem CID 66416970) has the molecular formula C16H13F4N and a molecular weight of 295.28 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline
PubChem CID66416970
Molecular FormulaC16H13F4N
Molecular Weight295.28 g/mol
Exact Mass295.10
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline
SMILESFc1ccc(C(F)(F)F)cc1NCC1Cc2ccccc21
InChIInChI=1S/C16H13F4N/c17-14-6-5-12(16(18,19)20)8-15(14)21-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,21H,7,9H2
InChIKeyRMCVPJJKEOUOHM-UHFFFAOYSA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline
CID 102853360
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dichloroaniline
CID 66419083
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 60817416
1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine
CID 66396180
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-tert-butylaniline
CID 66419104
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline
CID 66419291
2-fluoro-N-[(2-fluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 63036121
N-methyl-1-[3-(trifluoromethyl)-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methanamine
CID 105468357
2-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
CID 55242662
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide
CID 66408888
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-3-(trifluoromethyl)pyridin-2-amine
CID 106795988
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline
CID 66417729

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline (CID 66416970) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline is Fc1ccc(C(F)(F)F)cc1NCC1Cc2ccccc21.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline?
The InChIKey is RMCVPJJKEOUOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N/c17-14-6-5-12(16(18,19)20)8-15(14)21-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,21H,7,9H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline has a molecular weight of 295.28 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-fluoro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 66416970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).