4-bromo-N-(2,2-difluoroethyl)-N-methylhexa-2,4-dien-2-amine

C9H14BrF2N — CID 123855399

IUPAC4-bromo-N-(2,2-difluoroethyl)-N-methylhexa-2,4-dien-2-amine
SMILESCC=C(Br)C=C(C)N(C)CC(F)F
InChIInChI=1S/C9H14BrF2N/c1-4-8(10)5-7(2)13(3)6-9(11)12/h4-5,9H,6H2,1-3H3
InChIKeyJWDARSRZAJRXHH-UHFFFAOYSA-N
MW254.12 g/mol
LogP3.39
Rot. Bonds4

About 4-bromo-N-(2,2-difluoroethyl)-N-methylhexa-2,4-dien-2-amine

4-bromo-N-(2,2-difluoroethyl)-N-methylhexa-2,4-dien-2-amine (PubChem CID 123855399) has the molecular formula C9H14BrF2N and a molecular weight of 254.12 g/mol. Its IUPAC name is 4-bromo-N-(2,2-difluoroethyl)-N-methylhexa-2,4-dien-2-amine.

Molecular Properties

Compound Name4-bromo-N-(2,2-difluoroethyl)-N-methylhexa-2,4-dien-2-amine
PubChem CID123855399
Molecular FormulaC9H14BrF2N
Molecular Weight254.12 g/mol
Exact Mass253.03
IUPAC Name4-bromo-N-(2,2-difluoroethyl)-N-methylhexa-2,4-dien-2-amine
SMILESCC=C(Br)C=C(C)N(C)CC(F)F
InChIInChI=1S/C9H14BrF2N/c1-4-8(10)5-7(2)13(3)6-9(11)12/h4-5,9H,6H2,1-3H3
InChIKeyJWDARSRZAJRXHH-UHFFFAOYSA-N
XLogP3.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.12
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-6-(difluoromethyl)-1-methyl-2H-pyridine
CID 71173072
4-bromo-N-methyl-N-(3,3,3-trifluoropropyl)hexa-2,4-dien-2-amine
CID 123383683
5-bromo-N-(2,2-difluoroethyl)-N-methylhepta-3,5-dien-3-amine
CID 123486641
N-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)penta-2,4-dien-2-amine
CID 123892342
ethane;(2E)-4-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)penta-2,4-dien-2-amine
CID 145356124
(2Z)-N-ethyl-1,1,1-trifluoro-N-methylpenta-2,4-dien-2-amine
CID 159102843
(2Z)-1,1,1-trifluoro-N-methyl-N-propan-2-ylpenta-2,4-dien-2-amine
CID 170067478
5-bromo-6-methyl-1-(2,2,2-trifluoroethyl)-2H-pyridine
CID 177778821
(2E)-4-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)penta-2,4-dien-2-amine
CID 145356125
5-Bromo-2-ethylidene-1-(2,2,2-trifluoroethyl)pyridine
CID 145669859
(2E)-N-methyl-N-(3,3,3-trifluoroprop-1-en-2-yl)penta-2,4-dien-2-amine
CID 162589783
(2E)-4-bromo-N-ethyl-N-methylpenta-2,4-dien-2-amine
CID 89286512

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-difluoroethyl)-N-methylhexa-2,4-dien-2-amine?
The IUPAC name of 4-bromo-N-(2,2-difluoroethyl)-N-methylhexa-2,4-dien-2-amine (CID 123855399) is 4-bromo-N-(2,2-difluoroethyl)-N-methylhexa-2,4-dien-2-amine.
What is the SMILES notation for 4-bromo-N-(2,2-difluoroethyl)-N-methylhexa-2,4-dien-2-amine?
The canonical SMILES for 4-bromo-N-(2,2-difluoroethyl)-N-methylhexa-2,4-dien-2-amine is CC=C(Br)C=C(C)N(C)CC(F)F.
What is the InChIKey of 4-bromo-N-(2,2-difluoroethyl)-N-methylhexa-2,4-dien-2-amine?
The InChIKey is JWDARSRZAJRXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF2N/c1-4-8(10)5-7(2)13(3)6-9(11)12/h4-5,9H,6H2,1-3H3.
What are the key properties of 4-bromo-N-(2,2-difluoroethyl)-N-methylhexa-2,4-dien-2-amine?
4-bromo-N-(2,2-difluoroethyl)-N-methylhexa-2,4-dien-2-amine has a molecular weight of 254.12 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-difluoroethyl)-N-methylhexa-2,4-dien-2-amine is sourced from PubChem (CID 123855399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).