3,7,7-trifluoro-3-methylhept-1-en-4-amine

C8H14F3N — CID 175485411

IUPAC3,7,7-trifluoro-3-methylhept-1-en-4-amine
SMILESC=CC(C)(F)C(N)CCC(F)F
InChIInChI=1S/C8H14F3N/c1-3-8(2,11)6(12)4-5-7(9)10/h3,6-7H,1,4-5,12H2,2H3
InChIKeyHTVIMHJKZDHSNP-UHFFFAOYSA-N
MW181.20 g/mol
LogP2.27
Rot. Bonds5

About 3,7,7-trifluoro-3-methylhept-1-en-4-amine

3,7,7-trifluoro-3-methylhept-1-en-4-amine (PubChem CID 175485411) has the molecular formula C8H14F3N and a molecular weight of 181.20 g/mol. Its IUPAC name is 3,7,7-trifluoro-3-methylhept-1-en-4-amine.

Molecular Properties

Compound Name3,7,7-trifluoro-3-methylhept-1-en-4-amine
PubChem CID175485411
Molecular FormulaC8H14F3N
Molecular Weight181.20 g/mol
Exact Mass181.11
IUPAC Name3,7,7-trifluoro-3-methylhept-1-en-4-amine
SMILESC=CC(C)(F)C(N)CCC(F)F
InChIInChI=1S/C8H14F3N/c1-3-8(2,11)6(12)4-5-7(9)10/h3,6-7H,1,4-5,12H2,2H3
InChIKeyHTVIMHJKZDHSNP-UHFFFAOYSA-N
XLogP2.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 52.27
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 3,7,7-trifluoro-3-methylhept-1-en-4-amine?
The IUPAC name of 3,7,7-trifluoro-3-methylhept-1-en-4-amine (CID 175485411) is 3,7,7-trifluoro-3-methylhept-1-en-4-amine.
What is the SMILES notation for 3,7,7-trifluoro-3-methylhept-1-en-4-amine?
The canonical SMILES for 3,7,7-trifluoro-3-methylhept-1-en-4-amine is C=CC(C)(F)C(N)CCC(F)F.
What is the InChIKey of 3,7,7-trifluoro-3-methylhept-1-en-4-amine?
The InChIKey is HTVIMHJKZDHSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N/c1-3-8(2,11)6(12)4-5-7(9)10/h3,6-7H,1,4-5,12H2,2H3.
What are the key properties of 3,7,7-trifluoro-3-methylhept-1-en-4-amine?
3,7,7-trifluoro-3-methylhept-1-en-4-amine has a molecular weight of 181.20 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trifluoro-3-methylhept-1-en-4-amine is sourced from PubChem (CID 175485411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).