(5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine

C9H10F3N — CID 171493464

IUPAC(5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine
SMILESC/C1=N/C=C(C(F)(F)F)\C=C/CC1
InChIInChI=1S/C9H10F3N/c1-7-4-2-3-5-8(6-13-7)9(10,11)12/h3,5-6H,2,4H2,1H3/b5-3-,8-6+,13-7-
InChIKeyKPBHIYFIRCKHNX-CIPZCFHUSA-N
MW189.18 g/mol
LogP3.24
Rot. Bonds

About (5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine

(5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine (PubChem CID 171493464) has the molecular formula C9H10F3N and a molecular weight of 189.18 g/mol. Its IUPAC name is (5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine.

Molecular Properties

Compound Name(5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine
PubChem CID171493464
Molecular FormulaC9H10F3N
Molecular Weight189.18 g/mol
Exact Mass189.08
IUPAC Name(5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine
SMILESC/C1=N/C=C(C(F)(F)F)\C=C/CC1
InChIInChI=1S/C9H10F3N/c1-7-4-2-3-5-8(6-13-7)9(10,11)12/h3,5-6H,2,4H2,1H3/b5-3-,8-6+,13-7-
InChIKeyKPBHIYFIRCKHNX-CIPZCFHUSA-N
XLogP3.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(Z)-6,6-difluoro-N-methyl-5-methylidenehept-3-en-2-imine
CID 91123661
N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine
CID 91593348
(3E)-N-ethyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine
CID 123705581
1-[(4E,6Z)-5-fluorocycloocta-1,4,6-trien-1-yl]-N-methylethanimine
CID 129215964
(3S,5E,7E)-7-fluoro-2,3-dimethyl-3,4-dihydroazocine
CID 131982769
(3E,4E)-3-ethylidene-N-methyl-5-(trifluoromethyl)hepta-4,6-dien-2-imine
CID 135190182
(2Z,7Z)-3-methyl-9-(trifluoromethyl)-5,6-dihydro-4H-azonine
CID 135292598
(4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine
CID 139506661
3-methyl-7-(trifluoromethyl)-4H-azepine
CID 142851450
ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine
CID 143347099
ethane;5-methyl-2-(trifluoromethyl)-3H-azepine
CID 143347215
6-[(E)-1-fluoroprop-1-enyl]-5,7-dimethyl-4H-azepine
CID 144030424

Frequently Asked Questions

What is the IUPAC name of (5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine?
The IUPAC name of (5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine (CID 171493464) is (5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine.
What is the SMILES notation for (5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine?
The canonical SMILES for (5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine is C/C1=N/C=C(C(F)(F)F)\C=C/CC1.
What is the InChIKey of (5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine?
The InChIKey is KPBHIYFIRCKHNX-CIPZCFHUSA-N. The full InChI is InChI=1S/C9H10F3N/c1-7-4-2-3-5-8(6-13-7)9(10,11)12/h3,5-6H,2,4H2,1H3/b5-3-,8-6+,13-7-.
What are the key properties of (5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine?
(5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine has a molecular weight of 189.18 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine is sourced from PubChem (CID 171493464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).