(E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine

C12H15F2NO2 — CID 63970735

IUPAC(E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine
SMILESCOc1ccc(/C=C/CCN)cc1OC(F)F
InChIInChI=1S/C12H15F2NO2/c1-16-10-6-5-9(4-2-3-7-15)8-11(10)17-12(13)14/h2,4-6,8,12H,3,7,15H2,1H3/b4-2+
InChIKeyDOYXVZQSDABGAJ-DUXPYHPUSA-N
MW243.25 g/mol
LogP2.66
Rot. Bonds6

About (E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine

(E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine (PubChem CID 63970735) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is (E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine
PubChem CID63970735
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name(E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine
SMILESCOc1ccc(/C=C/CCN)cc1OC(F)F
InChIInChI=1S/C12H15F2NO2/c1-16-10-6-5-9(4-2-3-7-15)8-11(10)17-12(13)14/h2,4-6,8,12H,3,7,15H2,1H3/b4-2+
InChIKeyDOYXVZQSDABGAJ-DUXPYHPUSA-N
XLogP2.66
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(difluoromethoxy)-3-methoxyphenyl]but-3-en-1-amine
CID 76996810
4-(3-chloroprop-1-enyl)-2-(difluoromethoxy)-1-methoxybenzene
CID 79334494
4-(4-ethoxy-3-methoxyphenyl)but-3-en-1-amine
CID 76996860
N-[3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enyl]cyclopropanamine
CID 79346738
4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde
CID 170487189
5-(4-aminobut-1-enyl)-2-methoxybenzonitrile
CID 170487372
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine
CID 79322998
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-methylprop-2-en-1-amine
CID 79330049
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]hydroxylamine
CID 76872352
4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine
CID 76997188
4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine
CID 76997310

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine?
The IUPAC name of (E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine (CID 63970735) is (E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine.
What is the SMILES notation for (E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine?
The canonical SMILES for (E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine is COc1ccc(/C=C/CCN)cc1OC(F)F.
What is the InChIKey of (E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine?
The InChIKey is DOYXVZQSDABGAJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-16-10-6-5-9(4-2-3-7-15)8-11(10)17-12(13)14/h2,4-6,8,12H,3,7,15H2,1H3/b4-2+.
What are the key properties of (E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine?
(E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine has a molecular weight of 243.25 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine is sourced from PubChem (CID 63970735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).