N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine

C13H19F2N — CID 80604825

IUPACN-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(C)c1)C(F)F
InChIInChI=1S/C13H19F2N/c1-4-7-16-12(13(14)15)11-6-5-9(2)10(3)8-11/h5-6,8,12-13,16H,4,7H2,1-3H3
InChIKeyMHPMUZYYQVYBRF-UHFFFAOYSA-N
MW227.30 g/mol
LogP3.61
Rot. Bonds5

About N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine

N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine (PubChem CID 80604825) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine
PubChem CID80604825
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC NameN-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(C)c1)C(F)F
InChIInChI=1S/C13H19F2N/c1-4-7-16-12(13(14)15)11-6-5-9(2)10(3)8-11/h5-6,8,12-13,16H,4,7H2,1-3H3
InChIKeyMHPMUZYYQVYBRF-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine
CID 113329159
1-(3,4-dimethylphenyl)-2-methoxy-3-methyl-N-propylbutan-1-amine
CID 116720687
1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518652
N-[(3,4-dimethylphenyl)-(4-iodophenyl)methyl]propan-1-amine
CID 43493978
N-[2,2-difluoro-1-(furan-3-yl)ethyl]propan-1-amine
CID 103759862
N-[(3,4-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494021
N-[1-(2,3-dihydro-1-benzofuran-5-yl)-2,2-difluoroethyl]propan-1-amine
CID 80605296
1-(4-chloro-3-methylphenyl)-2-methyl-N-propylpropan-1-amine
CID 114978573
N-[2,2-difluoro-1-[4-(methoxymethyl)phenyl]ethyl]propan-1-amine
CID 80605766
1-(4-methoxy-3-methylphenyl)-N,2-dipropylpentan-1-amine
CID 82984206
2-ethoxy-1-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine
CID 116717243
N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 103516612

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine?
The IUPAC name of N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine (CID 80604825) is N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine is CCCNC(c1ccc(C)c(C)c1)C(F)F.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine?
The InChIKey is MHPMUZYYQVYBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N/c1-4-7-16-12(13(14)15)11-6-5-9(2)10(3)8-11/h5-6,8,12-13,16H,4,7H2,1-3H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine?
N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine has a molecular weight of 227.30 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine is sourced from PubChem (CID 80604825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).