1-[5-fluoro-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-N-methylmethanamine

C10H13F4N — CID 143615686

IUPAC1-[5-fluoro-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-N-methylmethanamine
SMILESCNCC1=CC(C(F)(F)F)=CC(F)CC1
InChIInChI=1S/C10H13F4N/c1-15-6-7-2-3-9(11)5-8(4-7)10(12,13)14/h4-5,9,15H,2-3,6H2,1H3
InChIKeyFEXQCMVYVONYIM-UHFFFAOYSA-N
MW223.21 g/mol
LogP2.75
Rot. Bonds2

About 1-[5-fluoro-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-N-methylmethanamine

1-[5-fluoro-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-N-methylmethanamine (PubChem CID 143615686) has the molecular formula C10H13F4N and a molecular weight of 223.21 g/mol. Its IUPAC name is 1-[5-fluoro-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-fluoro-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-N-methylmethanamine
PubChem CID143615686
Molecular FormulaC10H13F4N
Molecular Weight223.21 g/mol
Exact Mass223.10
IUPAC Name1-[5-fluoro-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-N-methylmethanamine
SMILESCNCC1=CC(C(F)(F)F)=CC(F)CC1
InChIInChI=1S/C10H13F4N/c1-15-6-7-2-3-9(11)5-8(4-7)10(12,13)14/h4-5,9,15H,2-3,6H2,1H3
InChIKeyFEXQCMVYVONYIM-UHFFFAOYSA-N
XLogP2.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-fluoro-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-N-methylmethanamine (CID 143615686) is 1-[5-fluoro-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-fluoro-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-fluoro-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-N-methylmethanamine is CNCC1=CC(C(F)(F)F)=CC(F)CC1.
What is the InChIKey of 1-[5-fluoro-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-N-methylmethanamine?
The InChIKey is FEXQCMVYVONYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F4N/c1-15-6-7-2-3-9(11)5-8(4-7)10(12,13)14/h4-5,9,15H,2-3,6H2,1H3.
What are the key properties of 1-[5-fluoro-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-N-methylmethanamine?
1-[5-fluoro-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-N-methylmethanamine has a molecular weight of 223.21 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-N-methylmethanamine is sourced from PubChem (CID 143615686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).