2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine

C13H17F2NO2 — CID 79322998

IUPAC2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine
SMILESCCC(=Cc1ccc(OC)c(OC(F)F)c1)CN
InChIInChI=1S/C13H17F2NO2/c1-3-9(8-16)6-10-4-5-11(17-2)12(7-10)18-13(14)15/h4-7,13H,3,8,16H2,1-2H3
InChIKeyDSUJBHFIHWEXNG-UHFFFAOYSA-N
MW257.28 g/mol
LogP3.05
Rot. Bonds6

About 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine (PubChem CID 79322998) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine
PubChem CID79322998
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine
SMILESCCC(=Cc1ccc(OC)c(OC(F)F)c1)CN
InChIInChI=1S/C13H17F2NO2/c1-3-9(8-16)6-10-4-5-11(17-2)12(7-10)18-13(14)15/h4-7,13H,3,8,16H2,1-2H3
InChIKeyDSUJBHFIHWEXNG-UHFFFAOYSA-N
XLogP3.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-methylprop-2-en-1-amine
CID 79330049
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine
CID 79321875
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid
CID 79727135
(E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine
CID 63970735
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]hydroxylamine
CID 76872352
2-[(4-methoxyphenyl)methylidene]butan-1-amine
CID 79321876
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79344074
4-(3-chloroprop-1-enyl)-2-(difluoromethoxy)-1-methoxybenzene
CID 79334494
2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78565472
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]butan-1-amine
CID 79322613
2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methylpropyl)butan-1-amine
CID 79329371
4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene
CID 79335032

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine (CID 79322998) is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine is CCC(=Cc1ccc(OC)c(OC(F)F)c1)CN.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine?
The InChIKey is DSUJBHFIHWEXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-3-9(8-16)6-10-4-5-11(17-2)12(7-10)18-13(14)15/h4-7,13H,3,8,16H2,1-2H3.
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine?
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine has a molecular weight of 257.28 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine is sourced from PubChem (CID 79322998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).