N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine

C12H14F5NO — CID 103516612

IUPACN-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(c1cccc(OC(F)(F)F)c1)C(F)F
InChIInChI=1S/C12H14F5NO/c1-2-6-18-10(11(13)14)8-4-3-5-9(7-8)19-12(15,16)17/h3-5,7,10-11,18H,2,6H2,1H3
InChIKeyRCRYTCCVEONBPQ-UHFFFAOYSA-N
MW283.24 g/mol
LogP3.89
Rot. Bonds6

About N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine

N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine (PubChem CID 103516612) has the molecular formula C12H14F5NO and a molecular weight of 283.24 g/mol. Its IUPAC name is N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
PubChem CID103516612
Molecular FormulaC12H14F5NO
Molecular Weight283.24 g/mol
Exact Mass283.10
IUPAC NameN-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(c1cccc(OC(F)(F)F)c1)C(F)F
InChIInChI=1S/C12H14F5NO/c1-2-6-18-10(11(13)14)8-4-3-5-9(7-8)19-12(15,16)17/h3-5,7,10-11,18H,2,6H2,1H3
InChIKeyRCRYTCCVEONBPQ-UHFFFAOYSA-N
XLogP3.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[3-(difluoromethyl)phenyl]-2,2-difluoroethyl]propan-1-amine
CID 113329159
N-[thiophen-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 62916199
[2-propyl-1-[3-(trifluoromethoxy)phenyl]pentyl]hydrazine
CID 105305170
N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine
CID 115854010
N-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 105145863
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830
N-ethyl-1-[3-(trifluoromethoxy)phenyl]heptan-1-amine
CID 115854011
1-hexan-2-yl-3-(trifluoromethoxy)benzene
CID 123947966
N-ethyl-N',N'-dimethyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 79093108
N-ethyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 81018899
N-[1-(3,4-dimethylphenyl)-2,2-difluoroethyl]propan-1-amine
CID 80604825

Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine (CID 103516612) is N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine is CCCNC(c1cccc(OC(F)(F)F)c1)C(F)F.
What is the InChIKey of N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine?
The InChIKey is RCRYTCCVEONBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5NO/c1-2-6-18-10(11(13)14)8-4-3-5-9(7-8)19-12(15,16)17/h3-5,7,10-11,18H,2,6H2,1H3.
What are the key properties of N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine?
N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine has a molecular weight of 283.24 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 103516612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).