(1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine

C10H6F9NO — CID 171311762

IUPAC(1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine
SMILESN[C@@H](c1ccc(OC(F)(F)F)c(F)c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F9NO/c11-5-3-4(1-2-6(5)21-10(17,18)19)7(20)8(12,13)9(14,15)16/h1-3,7H,20H2/t7-/m0/s1
InChIKeyLQKWEYJDYNSUPZ-ZETCQYMHSA-N
MW327.15 g/mol
LogP3.92
Rot. Bonds3

About (1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine

(1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine (PubChem CID 171311762) has the molecular formula C10H6F9NO and a molecular weight of 327.15 g/mol. Its IUPAC name is (1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine
PubChem CID171311762
Molecular FormulaC10H6F9NO
Molecular Weight327.15 g/mol
Exact Mass327.03
IUPAC Name(1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine
SMILESN[C@@H](c1ccc(OC(F)(F)F)c(F)c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F9NO/c11-5-3-4(1-2-6(5)21-10(17,18)19)7(20)8(12,13)9(14,15)16/h1-3,7H,20H2/t7-/m0/s1
InChIKeyLQKWEYJDYNSUPZ-ZETCQYMHSA-N
XLogP3.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312474
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311761
(1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride
CID 121361674
1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine
CID 118989596
(1S)-2,2-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249160
(R)-(2,6-difluorophenyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine
CID 129411595
(2R,3R)-3-amino-1,1,1-trifluoro-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-ol
CID 171263558
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171227886
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
CID 171227924
(1R)-2,2,3,3,3-pentafluoro-1-(3-fluoro-4-methylphenyl)propan-1-amine;hydrochloride
CID 171312332
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine
CID 171227894
(S)-cyclopentyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine
CID 171227912

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine?
The IUPAC name of (1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine (CID 171311762) is (1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine.
What is the SMILES notation for (1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine?
The canonical SMILES for (1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine is N[C@@H](c1ccc(OC(F)(F)F)c(F)c1)C(F)(F)C(F)(F)F.
What is the InChIKey of (1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine?
The InChIKey is LQKWEYJDYNSUPZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H6F9NO/c11-5-3-4(1-2-6(5)21-10(17,18)19)7(20)8(12,13)9(14,15)16/h1-3,7H,20H2/t7-/m0/s1.
What are the key properties of (1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine?
(1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine has a molecular weight of 327.15 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine is sourced from PubChem (CID 171311762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).