N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine

C12H11F8N — CID 115405734

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine
SMILESCC(NCC(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F8N/c1-6(21-5-10(13)14)7-2-8(11(15,16)17)4-9(3-7)12(18,19)20/h2-4,6,10,21H,5H2,1H3
InChIKeyQOJZXYYGFAMBTG-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.64
Rot. Bonds4

About N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine (PubChem CID 115405734) has the molecular formula C12H11F8N and a molecular weight of 321.21 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine
PubChem CID115405734
Molecular FormulaC12H11F8N
Molecular Weight321.21 g/mol
Exact Mass321.08
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine
SMILESCC(NCC(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F8N/c1-6(21-5-10(13)14)7-2-8(11(15,16)17)4-9(3-7)12(18,19)20/h2-4,6,10,21H,5H2,1H3
InChIKeyQOJZXYYGFAMBTG-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 82685028
(1S)-N-ethyl-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanamine
CID 58900711
N-[1-(3,4-dimethylphenyl)ethyl]-2,2-difluoroethanamine
CID 115405623
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine
CID 89273186
2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 62647085
2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 55023215
3-[1-(2,2-difluoroethylamino)ethyl]phenol
CID 115405831
1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 79308013
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 118492024
2-propan-2-yl-N'-[1-[3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine
CID 107441658
1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene
CID 165377879
1-(5-iodo-2-methylhexan-3-yl)-3,5-bis(trifluoromethyl)benzene
CID 134472031

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine (CID 115405734) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine is CC(NCC(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine?
The InChIKey is QOJZXYYGFAMBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F8N/c1-6(21-5-10(13)14)7-2-8(11(15,16)17)4-9(3-7)12(18,19)20/h2-4,6,10,21H,5H2,1H3.
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine has a molecular weight of 321.21 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2,2-difluoroethanamine is sourced from PubChem (CID 115405734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).