(3E)-4-(difluoromethyl)-5,5-dimethylhexa-1,3-dien-2-amine

C9H15F2N — CID 139571067

IUPAC(3E)-4-(difluoromethyl)-5,5-dimethylhexa-1,3-dien-2-amine
SMILESC=C(N)/C=C(/C(F)F)C(C)(C)C
InChIInChI=1S/C9H15F2N/c1-6(12)5-7(8(10)11)9(2,3)4/h5,8H,1,12H2,2-4H3/b7-5-
InChIKeyBQYHAWJXGPMWRJ-ALCCZGGFSA-N
MW175.22 g/mol
LogP2.70
Rot. Bonds2

About (3E)-4-(difluoromethyl)-5,5-dimethylhexa-1,3-dien-2-amine

(3E)-4-(difluoromethyl)-5,5-dimethylhexa-1,3-dien-2-amine (PubChem CID 139571067) has the molecular formula C9H15F2N and a molecular weight of 175.22 g/mol. Its IUPAC name is (3E)-4-(difluoromethyl)-5,5-dimethylhexa-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-4-(difluoromethyl)-5,5-dimethylhexa-1,3-dien-2-amine
PubChem CID139571067
Molecular FormulaC9H15F2N
Molecular Weight175.22 g/mol
Exact Mass175.12
IUPAC Name(3E)-4-(difluoromethyl)-5,5-dimethylhexa-1,3-dien-2-amine
SMILESC=C(N)/C=C(/C(F)F)C(C)(C)C
InChIInChI=1S/C9H15F2N/c1-6(12)5-7(8(10)11)9(2,3)4/h5,8H,1,12H2,2-4H3/b7-5-
InChIKeyBQYHAWJXGPMWRJ-ALCCZGGFSA-N
XLogP2.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.22
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-(difluoromethyl)-5,5-dimethylhexa-1,3-dien-2-amine?
The IUPAC name of (3E)-4-(difluoromethyl)-5,5-dimethylhexa-1,3-dien-2-amine (CID 139571067) is (3E)-4-(difluoromethyl)-5,5-dimethylhexa-1,3-dien-2-amine.
What is the SMILES notation for (3E)-4-(difluoromethyl)-5,5-dimethylhexa-1,3-dien-2-amine?
The canonical SMILES for (3E)-4-(difluoromethyl)-5,5-dimethylhexa-1,3-dien-2-amine is C=C(N)/C=C(/C(F)F)C(C)(C)C.
What is the InChIKey of (3E)-4-(difluoromethyl)-5,5-dimethylhexa-1,3-dien-2-amine?
The InChIKey is BQYHAWJXGPMWRJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H15F2N/c1-6(12)5-7(8(10)11)9(2,3)4/h5,8H,1,12H2,2-4H3/b7-5-.
What are the key properties of (3E)-4-(difluoromethyl)-5,5-dimethylhexa-1,3-dien-2-amine?
(3E)-4-(difluoromethyl)-5,5-dimethylhexa-1,3-dien-2-amine has a molecular weight of 175.22 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(difluoromethyl)-5,5-dimethylhexa-1,3-dien-2-amine is sourced from PubChem (CID 139571067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).