1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine

C10H13F4N — CID 145322969

IUPAC1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine
SMILESC=C(C(F)N1CCC=CCC1)C(F)(F)F
InChIInChI=1S/C10H13F4N/c1-8(10(12,13)14)9(11)15-6-4-2-3-5-7-15/h2-3,9H,1,4-7H2
InChIKeyKYOAVGBRKQZLGS-UHFFFAOYSA-N
MW223.21 g/mol
LogP3.05
Rot. Bonds2

About 1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine

1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine (PubChem CID 145322969) has the molecular formula C10H13F4N and a molecular weight of 223.21 g/mol. Its IUPAC name is 1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine
PubChem CID145322969
Molecular FormulaC10H13F4N
Molecular Weight223.21 g/mol
Exact Mass223.10
IUPAC Name1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine
SMILESC=C(C(F)N1CCC=CCC1)C(F)(F)F
InChIInChI=1S/C10H13F4N/c1-8(10(12,13)14)9(11)15-6-4-2-3-5-7-15/h2-3,9H,1,4-7H2
InChIKeyKYOAVGBRKQZLGS-UHFFFAOYSA-N
XLogP3.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-(3,3,3-trifluoropropyl)-3,6-dihydro-2H-pyridine
CID 69929361
4-methyl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine
CID 89078466
6,6,6-trifluoro-N,4-dimethyl-N-propylhex-3-en-1-amine
CID 123519237
1-(2,2-difluoroethyl)-4-methyl-3,6-dihydro-2H-pyridine
CID 126994799
(3Z,5E)-N-methyl-2-methylidene-5-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)hepta-3,5-dien-1-amine
CID 130242890
1-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 144410364
1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine
CID 144410380
1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-3,6-dihydro-2H-pyridine
CID 145322977
1-[1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]-3,6-dihydro-2H-pyridine
CID 145322978
1-(1,1,1,3-tetrafluorobut-3-en-2-yl)-3,6-dihydro-2H-pyridine
CID 145322980
1-(1,2-difluoroprop-2-enyl)-3,6-dihydro-2H-pyridine
CID 145335485
6,6-difluoro-1-methyl-3,7-dihydro-2H-azepine
CID 166157341

Frequently Asked Questions

What is the IUPAC name of 1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine (CID 145322969) is 1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine is C=C(C(F)N1CCC=CCC1)C(F)(F)F.
What is the InChIKey of 1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine?
The InChIKey is KYOAVGBRKQZLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F4N/c1-8(10(12,13)14)9(11)15-6-4-2-3-5-7-15/h2-3,9H,1,4-7H2.
What are the key properties of 1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine?
1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine has a molecular weight of 223.21 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-fluoro-2-(trifluoromethyl)prop-2-enyl]-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 145322969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).