(E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine

C12H15F2NO — CID 103091905

IUPAC(E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine
SMILESC/C(=C\c1ccccc1OC(F)F)C(C)N
InChIInChI=1S/C12H15F2NO/c1-8(9(2)15)7-10-5-3-4-6-11(10)16-12(13)14/h3-7,9,12H,15H2,1-2H3/b8-7+
InChIKeyXHAMTNLJQDHQEI-BQYQJAHWSA-N
MW227.25 g/mol
LogP3.04
Rot. Bonds4

About (E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine

(E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine (PubChem CID 103091905) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is (E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine
PubChem CID103091905
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name(E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine
SMILESC/C(=C\c1ccccc1OC(F)F)C(C)N
InChIInChI=1S/C12H15F2NO/c1-8(9(2)15)7-10-5-3-4-6-11(10)16-12(13)14/h3-7,9,12H,15H2,1-2H3/b8-7+
InChIKeyXHAMTNLJQDHQEI-BQYQJAHWSA-N
XLogP3.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(difluoromethoxy)phenyl]-2-methylprop-2-enal
CID 79330784
(E)-4-[2-(difluoromethoxy)phenyl]but-3-en-2-amine
CID 103091591
1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene
CID 79334225
N-[3-[2-(difluoromethoxy)phenyl]-2-methylprop-2-enyl]cyclopropanamine
CID 79340533
3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 169482051
1-[2-(difluoromethoxy)phenyl]-N-[[2-(difluoromethoxy)phenyl]methylideneamino]methanimine
CID 2341684
[2-(difluoromethoxy)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane
CID 91805708
1-(difluoromethoxy)-2-(2-nitro-2-phenylethenyl)benzene
CID 76948376
(2S)-2-amino-N-[2-(difluoromethoxy)phenyl]propanamide
CID 61147422
(Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 74766181
(Z)-4-[2-(difluoromethoxy)phenyl]pent-3-en-2-ol
CID 103971139
1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene
CID 79324011

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine?
The IUPAC name of (E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine (CID 103091905) is (E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine.
What is the SMILES notation for (E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine?
The canonical SMILES for (E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine is C/C(=C\c1ccccc1OC(F)F)C(C)N.
What is the InChIKey of (E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine?
The InChIKey is XHAMTNLJQDHQEI-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-8(9(2)15)7-10-5-3-4-6-11(10)16-12(13)14/h3-7,9,12H,15H2,1-2H3/b8-7+.
What are the key properties of (E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine?
(E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine has a molecular weight of 227.25 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-2-amine is sourced from PubChem (CID 103091905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).