N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine

C13H16F3N — CID 103781417

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCC1Cc2ccccc21
InChIInChI=1S/C13H16F3N/c1-9(7-13(14,15)16)17-8-11-6-10-4-2-3-5-12(10)11/h2-5,9,11,17H,6-8H2,1H3
InChIKeyDIHXNDYAFHFGSK-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.26
Rot. Bonds4

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine (PubChem CID 103781417) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine
PubChem CID103781417
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCC1Cc2ccccc21
InChIInChI=1S/C13H16F3N/c1-9(7-13(14,15)16)17-8-11-6-10-4-2-3-5-12(10)11/h2-5,9,11,17H,6-8H2,1H3
InChIKeyDIHXNDYAFHFGSK-UHFFFAOYSA-N
XLogP3.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine with MolForge

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,3-dimethylbutan-2-amine
CID 115716884
2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
CID 66416967
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-fluorophenyl)ethanamine
CID 60816464
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-tert-butylpropanamide
CID 66396184
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyclopentylethanamine
CID 62633000
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine
CID 79251207
(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
CID 106932270
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-(2-methylbutan-2-yl)propanamide
CID 66394854
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol
CID 106349555
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine
CID 60817589
(1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine
CID 81405429

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine (CID 103781417) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine is CC(CC(F)(F)F)NCC1Cc2ccccc21.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine?
The InChIKey is DIHXNDYAFHFGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-9(7-13(14,15)16)17-8-11-6-10-4-2-3-5-12(10)11/h2-5,9,11,17H,6-8H2,1H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4,4,4-trifluorobutan-2-amine has a molecular weight of 243.27 g/mol, XLogP of 3.26, 4 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)-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 103781417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).