N-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine

C16H16F3N — CID 151305522

IUPACN-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine
SMILESCCC(C/N=c1\cccc2cccccc1-2)C(F)(F)F
InChIInChI=1S/C16H16F3N/c1-2-13(16(17,18)19)11-20-15-10-6-8-12-7-4-3-5-9-14(12)15/h3-10,13H,2,11H2,1H3/b20-15+
InChIKeyODHWJOPEZNCFSH-HMMYKYKNSA-N
MW279.31 g/mol
LogP4.28
Rot. Bonds3

About N-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine

N-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine (PubChem CID 151305522) has the molecular formula C16H16F3N and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine
PubChem CID151305522
Molecular FormulaC16H16F3N
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC NameN-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine
SMILESCCC(C/N=c1\cccc2cccccc1-2)C(F)(F)F
InChIInChI=1S/C16H16F3N/c1-2-13(16(17,18)19)11-20-15-10-6-8-12-7-4-3-5-9-14(12)15/h3-10,13H,2,11H2,1H3/b20-15+
InChIKeyODHWJOPEZNCFSH-HMMYKYKNSA-N
XLogP4.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze N-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-N-(cyclopropylmethyl)-2-[(5E,7E)-8-fluoro-3-methylidenedeca-1,5,7,9-tetraen-4-ylidene]cyclohex-3-en-1-imine
CID 89298077
6-(Difluoromethyl)-5-ethenyl-3-ethyl-2,3-dihydropyridine
CID 90977674
6-(Difluoromethyl)-3-ethyl-5-methyl-2,3-dihydropyridine
CID 91353665
N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine
CID 123536686
3-propan-2-yl-7-(trifluoromethyl)-2H-azepine
CID 126748774
5-[4-ethenyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-2,5-dihydropyridin-6-yl]-2H-azepine
CID 129171268
4-propan-2-yl-7-(trifluoromethyl)-2H-azepine
CID 139297391
(3E,5E)-3-ethenyl-N-(2-methylprop-1-enyl)-6-(trifluoromethyl)nona-3,5-dien-2-imine
CID 156184674
9-(1,1-difluoroethyl)-3,5-dimethyl-3,4-dihydro-2H-1-benzazepine;molecular hydrogen
CID 156752584
(4E)-N,2-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-3-imine
CID 156851943
(2Z,7E)-9-methyl-8-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-5,6-dihydro-4H-azonine
CID 163862604
(2E,6E,8Z)-7-(1,1-difluoroethyl)-N-ethyl-1-fluoro-2,10-dimethylundeca-2,6,8,10-tetraen-4-imine
CID 166651590

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine?
The IUPAC name of N-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine (CID 151305522) is N-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine.
What is the SMILES notation for N-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine?
The canonical SMILES for N-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine is CCC(C/N=c1\cccc2cccccc1-2)C(F)(F)F.
What is the InChIKey of N-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine?
The InChIKey is ODHWJOPEZNCFSH-HMMYKYKNSA-N. The full InChI is InChI=1S/C16H16F3N/c1-2-13(16(17,18)19)11-20-15-10-6-8-12-7-4-3-5-9-14(12)15/h3-10,13H,2,11H2,1H3/b20-15+.
What are the key properties of N-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine?
N-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine has a molecular weight of 279.31 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)butyl]benzo[7]annulen-1-imine is sourced from PubChem (CID 151305522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).