(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine

C11H8F9N — CID 171313374

IUPAC(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
SMILESN[C@@H](CC(F)F)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H8F9N/c12-6-2-4(10(15,16)17)1-5(11(18,19)20)9(6)7(21)3-8(13)14/h1-2,7-8H,3,21H2/t7-/m0/s1
InChIKeyAGDKZTGEYIYPJD-ZETCQYMHSA-N
MW325.17 g/mol
LogP4.52
Rot. Bonds3

About (1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine

(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 171313374) has the molecular formula C11H8F9N and a molecular weight of 325.17 g/mol. Its IUPAC name is (1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
PubChem CID171313374
Molecular FormulaC11H8F9N
Molecular Weight325.17 g/mol
Exact Mass325.05
IUPAC Name(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
SMILESN[C@@H](CC(F)F)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H8F9N/c12-6-2-4(10(15,16)17)1-5(11(18,19)20)9(6)7(21)3-8(13)14/h1-2,7-8H,3,21H2/t7-/m0/s1
InChIKeyAGDKZTGEYIYPJD-ZETCQYMHSA-N
XLogP4.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171216131
(1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171235772
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171235749
(4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171235804
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171216128
ethyl (3S)-3-amino-3-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propanoate
CID 171235799
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171245009
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171271722
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 171235756
(1R)-3,3-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171313739
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271721
1-[(1R)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171178106

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of (1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine (CID 171313374) is (1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for (1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for (1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine is N[C@@H](CC(F)F)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is AGDKZTGEYIYPJD-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H8F9N/c12-6-2-4(10(15,16)17)1-5(11(18,19)20)9(6)7(21)3-8(13)14/h1-2,7-8H,3,21H2/t7-/m0/s1.
What are the key properties of (1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine?
(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 325.17 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 171313374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).