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

C14H21F2NO — CID 117396642

IUPAC1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]-2-methylpropan-2-amine
SMILESCOc1c(CC(C)(C)N)cc(C)cc1C(C)(F)F
InChIInChI=1S/C14H21F2NO/c1-9-6-10(8-13(2,3)17)12(18-5)11(7-9)14(4,15)16/h6-7H,8,17H2,1-5H3
InChIKeyIWCISCGUUAGZNN-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.40
Rot. Bonds4

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

1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]-2-methylpropan-2-amine (PubChem CID 117396642) has the molecular formula C14H21F2NO and a molecular weight of 257.32 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]-2-methylpropan-2-amine
PubChem CID117396642
Molecular FormulaC14H21F2NO
Molecular Weight257.32 g/mol
Exact Mass257.16
IUPAC Name1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]-2-methylpropan-2-amine
SMILESCOc1c(CC(C)(C)N)cc(C)cc1C(C)(F)F
InChIInChI=1S/C14H21F2NO/c1-9-6-10(8-13(2,3)17)12(18-5)11(7-9)14(4,15)16/h6-7H,8,17H2,1-5H3
InChIKeyIWCISCGUUAGZNN-UHFFFAOYSA-N
XLogP3.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine
CID 117359983
4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine
CID 117396648
4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine
CID 117455594
1-(3-tert-butyl-5-ethyl-2-methoxyphenyl)-2-methylpropan-2-amine
CID 117413884
1-(3-bromo-2,5-dimethoxyphenyl)-2-methylpropan-2-amine
CID 117465340
1-(5-bromo-2,4-dimethoxy-3-methylphenyl)-2-methylpropan-2-amine
CID 117486842
1-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-methylpropan-2-amine
CID 117398192
2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]piperidine
CID 117426620
1-(3,4-dimethoxy-2,5-dimethylphenyl)-2-methylpropan-2-amine
CID 117347561
1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]cyclobutan-1-amine
CID 117391359
1-[3-fluoro-5-(fluoromethyl)-2-methoxyphenyl]-2-methylpropan-2-amine
CID 117330478
4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine
CID 95460977

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]-2-methylpropan-2-amine?
The IUPAC name of 1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]-2-methylpropan-2-amine (CID 117396642) is 1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]-2-methylpropan-2-amine is COc1c(CC(C)(C)N)cc(C)cc1C(C)(F)F.
What is the InChIKey of 1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]-2-methylpropan-2-amine?
The InChIKey is IWCISCGUUAGZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO/c1-9-6-10(8-13(2,3)17)12(18-5)11(7-9)14(4,15)16/h6-7H,8,17H2,1-5H3.
What are the key properties of 1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]-2-methylpropan-2-amine?
1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]-2-methylpropan-2-amine has a molecular weight of 257.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]-2-methylpropan-2-amine is sourced from PubChem (CID 117396642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).