(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine

C10H7ClF7N — CID 171228849

IUPAC(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
SMILESN[C@@H](CC(F)(F)F)c1c(C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C10H7ClF7N/c11-5-2-1-4(10(16,17)18)7(8(5)12)6(19)3-9(13,14)15/h1-2,6H,3,19H2/t6-/m0/s1
InChIKeyTXSNZTYTORTODV-LURJTMIESA-N
MW309.61 g/mol
LogP4.45
Rot. Bonds2

About (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine

(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 171228849) has the molecular formula C10H7ClF7N and a molecular weight of 309.61 g/mol. Its IUPAC name is (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
PubChem CID171228849
Molecular FormulaC10H7ClF7N
Molecular Weight309.61 g/mol
Exact Mass309.02
IUPAC Name(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
SMILESN[C@@H](CC(F)(F)F)c1c(C(F)(F)F)ccc(Cl)c1F
InChIInChI=1S/C10H7ClF7N/c11-5-2-1-4(10(16,17)18)7(8(5)12)6(19)3-9(13,14)15/h1-2,6H,3,19H2/t6-/m0/s1
InChIKeyTXSNZTYTORTODV-LURJTMIESA-N
XLogP4.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.61
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171235270
(4S)-4-amino-4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]butan-1-ol
CID 171228882
methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate
CID 171242740
1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene
CID 58901637
(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171269606
(2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 66513387
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171228872
(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171227223
(1R)-1-(3,6-dichloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171215638
(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171234883
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302888
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263939

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine (CID 171228849) is (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine is N[C@@H](CC(F)(F)F)c1c(C(F)(F)F)ccc(Cl)c1F.
What is the InChIKey of (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is TXSNZTYTORTODV-LURJTMIESA-N. The full InChI is InChI=1S/C10H7ClF7N/c11-5-2-1-4(10(16,17)18)7(8(5)12)6(19)3-9(13,14)15/h1-2,6H,3,19H2/t6-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine?
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 309.61 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 171228849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).