2-[3-(difluoromethyl)-4-methoxyphenyl]butan-2-amine

C12H17F2NO — CID 165350561

IUPAC2-[3-(difluoromethyl)-4-methoxyphenyl]butan-2-amine
SMILESCCC(C)(N)c1ccc(OC)c(C(F)F)c1
InChIInChI=1S/C12H17F2NO/c1-4-12(2,15)8-5-6-10(16-3)9(7-8)11(13)14/h5-7,11H,4,15H2,1-3H3
InChIKeyKJJOCWNNMKBYKN-UHFFFAOYSA-N
MW229.27 g/mol
LogP3.22
Rot. Bonds4

About 2-[3-(difluoromethyl)-4-methoxyphenyl]butan-2-amine

2-[3-(difluoromethyl)-4-methoxyphenyl]butan-2-amine (PubChem CID 165350561) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4-methoxyphenyl]butan-2-amine.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4-methoxyphenyl]butan-2-amine
PubChem CID165350561
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name2-[3-(difluoromethyl)-4-methoxyphenyl]butan-2-amine
SMILESCCC(C)(N)c1ccc(OC)c(C(F)F)c1
InChIInChI=1S/C12H17F2NO/c1-4-12(2,15)8-5-6-10(16-3)9(7-8)11(13)14/h5-7,11H,4,15H2,1-3H3
InChIKeyKJJOCWNNMKBYKN-UHFFFAOYSA-N
XLogP3.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(difluoromethyl)-4-methoxyphenyl]propan-2-amine
CID 117306672
2-(4-methoxy-3-methylphenyl)butan-2-amine
CID 82469033
2-(difluoromethyl)-1-methoxy-4-(trifluoromethyl)benzene
CID 46311740
(2R)-2-amino-2-(5-tert-butyl-2-methoxyphenyl)ethanol
CID 66514274
amino-(5-tert-butyl-2-methoxyphenyl)methanethiol
CID 116939444
2-hydroxy-2-[2-methoxy-5-(2-methylbutan-2-yl)phenyl]acetic acid
CID 117383995
3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117401252
3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid
CID 117391026
1-(5-tert-butyl-2-methoxyphenyl)ethanethiol
CID 116866684
3-amino-3-(3-ethyl-4-methoxyphenyl)butanoic acid
CID 82291919
1-(5-tert-butyl-2-methoxyphenyl)-N'-methylbutane-1,4-diamine
CID 116933842
2-amino-2-(5-tert-butyl-2-methoxyphenyl)acetic acid
CID 3582246

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4-methoxyphenyl]butan-2-amine?
The IUPAC name of 2-[3-(difluoromethyl)-4-methoxyphenyl]butan-2-amine (CID 165350561) is 2-[3-(difluoromethyl)-4-methoxyphenyl]butan-2-amine.
What is the SMILES notation for 2-[3-(difluoromethyl)-4-methoxyphenyl]butan-2-amine?
The canonical SMILES for 2-[3-(difluoromethyl)-4-methoxyphenyl]butan-2-amine is CCC(C)(N)c1ccc(OC)c(C(F)F)c1.
What is the InChIKey of 2-[3-(difluoromethyl)-4-methoxyphenyl]butan-2-amine?
The InChIKey is KJJOCWNNMKBYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-4-12(2,15)8-5-6-10(16-3)9(7-8)11(13)14/h5-7,11H,4,15H2,1-3H3.
What are the key properties of 2-[3-(difluoromethyl)-4-methoxyphenyl]butan-2-amine?
2-[3-(difluoromethyl)-4-methoxyphenyl]butan-2-amine has a molecular weight of 229.27 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-4-methoxyphenyl]butan-2-amine is sourced from PubChem (CID 165350561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).