2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine

C13H19F2NO — CID 117359983

IUPAC2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine
SMILESCOc1c(C(C)(C)N)cc(C)cc1C(C)(F)F
InChIInChI=1S/C13H19F2NO/c1-8-6-9(12(2,3)16)11(17-5)10(7-8)13(4,14)15/h6-7H,16H2,1-5H3
InChIKeyWOJUQJPFXAGCCB-UHFFFAOYSA-N
MW243.30 g/mol
LogP3.31
Rot. Bonds3

About 2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine

2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine (PubChem CID 117359983) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine
PubChem CID117359983
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine
SMILESCOc1c(C(C)(C)N)cc(C)cc1C(C)(F)F
InChIInChI=1S/C13H19F2NO/c1-8-6-9(12(2,3)16)11(17-5)10(7-8)13(4,14)15/h6-7H,16H2,1-5H3
InChIKeyWOJUQJPFXAGCCB-UHFFFAOYSA-N
XLogP3.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]-2-methylpropan-2-amine
CID 117396642
1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]cyclobutan-1-amine
CID 117391359
4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine
CID 117396648
2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]piperidine
CID 117426620
4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine
CID 117455594
2-(3-tert-butyl-5-ethyl-2-methoxyphenyl)propan-2-amine
CID 117377712
2-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propan-2-amine
CID 117372512
2-(5-bromo-3,4-difluoro-2-methoxyphenyl)propan-2-amine
CID 117449379
2-(3-bromo-2,5-dimethoxy-4-methylphenyl)propan-2-amine
CID 117465358
2-[3-fluoro-5-(fluoromethyl)-2-methoxyphenyl]propan-2-amine
CID 117306665
2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propan-2-amine
CID 117412105
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-methylpropan-1-ol
CID 82297608

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine?
The IUPAC name of 2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine (CID 117359983) is 2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine is COc1c(C(C)(C)N)cc(C)cc1C(C)(F)F.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine?
The InChIKey is WOJUQJPFXAGCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-8-6-9(12(2,3)16)11(17-5)10(7-8)13(4,14)15/h6-7H,16H2,1-5H3.
What are the key properties of 2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine?
2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine has a molecular weight of 243.30 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine is sourced from PubChem (CID 117359983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).