(2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine

C12H17F2NO2 — CID 97058295

IUPAC(2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine
SMILESCC[C@H](N)COCc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H17F2NO2/c1-2-10(15)8-16-7-9-3-5-11(6-4-9)17-12(13)14/h3-6,10,12H,2,7-8,15H2,1H3/t10-/m0/s1
InChIKeyCUSUOTPUZSWAKA-JTQLQIEISA-N
MW245.27 g/mol
LogP2.54
Rot. Bonds7

About (2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine

(2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine (PubChem CID 97058295) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine
PubChem CID97058295
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Name(2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine
SMILESCC[C@H](N)COCc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H17F2NO2/c1-2-10(15)8-16-7-9-3-5-11(6-4-9)17-12(13)14/h3-6,10,12H,2,7-8,15H2,1H3/t10-/m0/s1
InChIKeyCUSUOTPUZSWAKA-JTQLQIEISA-N
XLogP2.54
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]propan-2-amine
CID 97058293
1-[(4-fluorophenyl)methoxy]butan-2-amine
CID 22448356
(2R)-1-[(4-fluorophenyl)methoxy]butan-2-amine
CID 95964424
(2R)-1-[(3,4-dimethylphenyl)methoxy]butan-2-amine
CID 97057923
1-(difluoromethoxy)-4-ethylbenzene;ethane
CID 170568946
ethyl 4-(2-aminobutoxymethyl)benzoate
CID 82352941
(2S)-1-[(3-methylphenyl)methoxy]butan-2-amine
CID 97057916
3-(2-aminobutoxymethyl)aniline
CID 57007296
1-(4-ethylphenoxy)butan-2-amine
CID 62038281
1-[(2,6-difluorophenyl)methoxy]butan-2-amine
CID 102548785
1-(difluoromethoxy)-4-[2-(4-ethoxyphenyl)ethyl]benzene
CID 19436101
(Z)-1-phenylethene-1,2-diamine;1-phenylmethoxybutan-2-amine
CID 143293123

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine?
The IUPAC name of (2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine (CID 97058295) is (2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine.
What is the SMILES notation for (2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine?
The canonical SMILES for (2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine is CC[C@H](N)COCc1ccc(OC(F)F)cc1.
What is the InChIKey of (2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine?
The InChIKey is CUSUOTPUZSWAKA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-2-10(15)8-16-7-9-3-5-11(6-4-9)17-12(13)14/h3-6,10,12H,2,7-8,15H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine?
(2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine has a molecular weight of 245.27 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-(difluoromethoxy)phenyl]methoxy]butan-2-amine is sourced from PubChem (CID 97058295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).