1,2-difluoro-N,N,3-trimethyl-2-(trifluoromethyl)but-3-en-1-amine

C8H12F5N — CID 134531030

IUPAC1,2-difluoro-N,N,3-trimethyl-2-(trifluoromethyl)but-3-en-1-amine
SMILESC=C(C)C(F)(C(F)N(C)C)C(F)(F)F
InChIInChI=1S/C8H12F5N/c1-5(2)7(10,8(11,12)13)6(9)14(3)4/h6H,1H2,2-4H3
InChIKeySMGAGSHAYMERRJ-UHFFFAOYSA-N
MW217.18 g/mol
LogP2.69
Rot. Bonds3

About 1,2-difluoro-N,N,3-trimethyl-2-(trifluoromethyl)but-3-en-1-amine

1,2-difluoro-N,N,3-trimethyl-2-(trifluoromethyl)but-3-en-1-amine (PubChem CID 134531030) has the molecular formula C8H12F5N and a molecular weight of 217.18 g/mol. Its IUPAC name is 1,2-difluoro-N,N,3-trimethyl-2-(trifluoromethyl)but-3-en-1-amine.

Molecular Properties

Compound Name1,2-difluoro-N,N,3-trimethyl-2-(trifluoromethyl)but-3-en-1-amine
PubChem CID134531030
Molecular FormulaC8H12F5N
Molecular Weight217.18 g/mol
Exact Mass217.09
IUPAC Name1,2-difluoro-N,N,3-trimethyl-2-(trifluoromethyl)but-3-en-1-amine
SMILESC=C(C)C(F)(C(F)N(C)C)C(F)(F)F
InChIInChI=1S/C8H12F5N/c1-5(2)7(10,8(11,12)13)6(9)14(3)4/h6H,1H2,2-4H3
InChIKeySMGAGSHAYMERRJ-UHFFFAOYSA-N
XLogP2.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-N,N,3-trimethyl-2-(trifluoromethyl)but-3-en-1-amine?
The IUPAC name of 1,2-difluoro-N,N,3-trimethyl-2-(trifluoromethyl)but-3-en-1-amine (CID 134531030) is 1,2-difluoro-N,N,3-trimethyl-2-(trifluoromethyl)but-3-en-1-amine.
What is the SMILES notation for 1,2-difluoro-N,N,3-trimethyl-2-(trifluoromethyl)but-3-en-1-amine?
The canonical SMILES for 1,2-difluoro-N,N,3-trimethyl-2-(trifluoromethyl)but-3-en-1-amine is C=C(C)C(F)(C(F)N(C)C)C(F)(F)F.
What is the InChIKey of 1,2-difluoro-N,N,3-trimethyl-2-(trifluoromethyl)but-3-en-1-amine?
The InChIKey is SMGAGSHAYMERRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F5N/c1-5(2)7(10,8(11,12)13)6(9)14(3)4/h6H,1H2,2-4H3.
What are the key properties of 1,2-difluoro-N,N,3-trimethyl-2-(trifluoromethyl)but-3-en-1-amine?
1,2-difluoro-N,N,3-trimethyl-2-(trifluoromethyl)but-3-en-1-amine has a molecular weight of 217.18 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-N,N,3-trimethyl-2-(trifluoromethyl)but-3-en-1-amine is sourced from PubChem (CID 134531030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).