4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine

C10H14F3N — CID 123254628

IUPAC4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine
SMILESCC1=CC(C(F)(F)CF)C(C)CC=N1
InChIInChI=1S/C10H14F3N/c1-7-3-4-14-8(2)5-9(7)10(12,13)6-11/h4-5,7,9H,3,6H2,1-2H3
InChIKeyTXLRLAFEFVBBNT-UHFFFAOYSA-N
MW205.22 g/mol
LogP3.22
Rot. Bonds2

About 4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine

4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine (PubChem CID 123254628) has the molecular formula C10H14F3N and a molecular weight of 205.22 g/mol. Its IUPAC name is 4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine
PubChem CID123254628
Molecular FormulaC10H14F3N
Molecular Weight205.22 g/mol
Exact Mass205.11
IUPAC Name4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine
SMILESCC1=CC(C(F)(F)CF)C(C)CC=N1
InChIInChI=1S/C10H14F3N/c1-7-3-4-14-8(2)5-9(7)10(12,13)6-11/h4-5,7,9H,3,6H2,1-2H3
InChIKeyTXLRLAFEFVBBNT-UHFFFAOYSA-N
XLogP3.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 70320305
5-Methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine
CID 91155669
(2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine
CID 121405139
4,6-Dimethyl-3-(trifluoromethyl)-3,4-dihydropyridine
CID 141794085
3-(3-Fluorohexa-1,5-dien-3-yl)-6-methyl-3,4-dihydropyridine
CID 144727290
N-[(E)-4,4,4-trifluoro-3-[(2-methylcycloprop-2-en-1-yl)methyl]but-2-en-2-yl]ethanimine
CID 163979425
3-Ethyl-6-(trifluoromethyl)-3,4-dihydropyridine
CID 153662230
7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine
CID 162546787
6-Methylidene-5-propan-2-yl-2-(trifluoromethyl)azepine
CID 162614365
2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine
CID 162620118
(NE)-N-[[3-methyl-7-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]methylidene]hydroxylamine
CID 172947872
6-(Difluoromethyl)-3-methyl-3,4-dihydropyridine;ethane
CID 144360714

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine?
The IUPAC name of 4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine (CID 123254628) is 4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine.
What is the SMILES notation for 4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine?
The canonical SMILES for 4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine is CC1=CC(C(F)(F)CF)C(C)CC=N1.
What is the InChIKey of 4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine?
The InChIKey is TXLRLAFEFVBBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N/c1-7-3-4-14-8(2)5-9(7)10(12,13)6-11/h4-5,7,9H,3,6H2,1-2H3.
What are the key properties of 4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine?
4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine has a molecular weight of 205.22 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine is sourced from PubChem (CID 123254628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).