N-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine

C12H15F4N — CID 113329159

IUPACN-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine
SMILESCCCNC(c1cccc(C(F)F)c1)C(F)F
InChIInChI=1S/C12H15F4N/c1-2-6-17-10(12(15)16)8-4-3-5-9(7-8)11(13)14/h3-5,7,10-12,17H,2,6H2,1H3
InChIKeyPBBKBBVBTCPFEB-UHFFFAOYSA-N
MW249.25 g/mol
LogP3.93
Rot. Bonds6

About N-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine

N-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine (PubChem CID 113329159) has the molecular formula C12H15F4N and a molecular weight of 249.25 g/mol. Its IUPAC name is N-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine
PubChem CID113329159
Molecular FormulaC12H15F4N
Molecular Weight249.25 g/mol
Exact Mass249.11
IUPAC NameN-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine
SMILESCCCNC(c1cccc(C(F)F)c1)C(F)F
InChIInChI=1S/C12H15F4N/c1-2-6-17-10(12(15)16)8-4-3-5-9(7-8)11(13)14/h3-5,7,10-12,17H,2,6H2,1H3
InChIKeyPBBKBBVBTCPFEB-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 103516612
N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine
CID 80604825
N-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoroethyl]propan-1-amine
CID 115528827
N-[2,2-difluoro-1-(furan-3-yl)ethyl]propan-1-amine
CID 103759862
N-ethyl-2,2-difluoro-1-(3-fluorophenyl)ethanamine
CID 80605462
N-[1-(2,3-dihydro-1-benzofuran-5-yl)-2,2-difluoroethyl]propan-1-amine
CID 80605296
N-(2,2-difluoro-1-thiophen-2-ylethyl)propan-1-amine
CID 103759718
N-[2,2-difluoro-1-[4-(methoxymethyl)phenyl]ethyl]propan-1-amine
CID 80605766
2-methoxy-1-(3-methoxyphenyl)-3-methyl-N-propylbutan-1-amine
CID 116720561
2-(2,2-difluoroethoxy)-1-phenyl-N-propylpropan-1-amine
CID 82004553
2-ethyl-N-propyl-1-(3-propylphenyl)hexan-1-amine
CID 105050261
1-(3-chlorophenyl)-2-phenyl-N-propylbutan-1-amine
CID 115811575

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine?
The IUPAC name of N-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine (CID 113329159) is N-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine is CCCNC(c1cccc(C(F)F)c1)C(F)F.
What is the InChIKey of N-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine?
The InChIKey is PBBKBBVBTCPFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4N/c1-2-6-17-10(12(15)16)8-4-3-5-9(7-8)11(13)14/h3-5,7,10-12,17H,2,6H2,1H3.
What are the key properties of N-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine?
N-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine has a molecular weight of 249.25 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine is sourced from PubChem (CID 113329159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).