(E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine;ethane

C12H22F5N — CID 145111191

IUPAC(E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine;ethane
SMILESC/C(=C\CCC(C)NCC(F)F)C(F)(F)F.CC
InChIInChI=1S/C10H16F5N.C2H6/c1-7(10(13,14)15)4-3-5-8(2)16-6-9(11)12;1-2/h4,8-9,16H,3,5-6H2,1-2H3;1-2H3/b7-4+;
InChIKeyKBCBXQPVGHBQAU-KQGICBIGSA-N
MW275.31 g/mol
LogP4.54
Rot. Bonds6

About (E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine;ethane

(E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine;ethane (PubChem CID 145111191) has the molecular formula C12H22F5N and a molecular weight of 275.31 g/mol. Its IUPAC name is (E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine;ethane.

Molecular Properties

Compound Name(E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine;ethane
PubChem CID145111191
Molecular FormulaC12H22F5N
Molecular Weight275.31 g/mol
Exact Mass275.17
IUPAC Name(E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine;ethane
SMILESC/C(=C\CCC(C)NCC(F)F)C(F)(F)F.CC
InChIInChI=1S/C10H16F5N.C2H6/c1-7(10(13,14)15)4-3-5-8(2)16-6-9(11)12;1-2/h4,8-9,16H,3,5-6H2,1-2H3;1-2H3/b7-4+;
InChIKeyKBCBXQPVGHBQAU-KQGICBIGSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine;ethane?
The IUPAC name of (E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine;ethane (CID 145111191) is (E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine;ethane.
What is the SMILES notation for (E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine;ethane?
The canonical SMILES for (E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine;ethane is C/C(=C\CCC(C)NCC(F)F)C(F)(F)F.CC.
What is the InChIKey of (E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine;ethane?
The InChIKey is KBCBXQPVGHBQAU-KQGICBIGSA-N. The full InChI is InChI=1S/C10H16F5N.C2H6/c1-7(10(13,14)15)4-3-5-8(2)16-6-9(11)12;1-2/h4,8-9,16H,3,5-6H2,1-2H3;1-2H3/b7-4+;.
What are the key properties of (E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine;ethane?
(E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine;ethane has a molecular weight of 275.31 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-methylhept-5-en-2-amine;ethane is sourced from PubChem (CID 145111191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).