(1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine

C10H9Cl2F4N — CID 171235224

IUPAC(1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine
SMILESN[C@@H](CCC(F)(F)F)c1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C10H9Cl2F4N/c11-5-1-2-6(13)8(9(5)12)7(17)3-4-10(14,15)16/h1-2,7H,3-4,17H2/t7-/m0/s1
InChIKeyNRQWUXHIPWOACF-ZETCQYMHSA-N
MW290.09 g/mol
LogP4.47
Rot. Bonds3

About (1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine

(1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine (PubChem CID 171235224) has the molecular formula C10H9Cl2F4N and a molecular weight of 290.09 g/mol. Its IUPAC name is (1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine
PubChem CID171235224
Molecular FormulaC10H9Cl2F4N
Molecular Weight290.09 g/mol
Exact Mass289.00
IUPAC Name(1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine
SMILESN[C@@H](CCC(F)(F)F)c1c(F)ccc(Cl)c1Cl
InChIInChI=1S/C10H9Cl2F4N/c11-5-1-2-6(13)8(9(5)12)7(17)3-4-10(14,15)16/h1-2,7H,3-4,17H2/t7-/m0/s1
InChIKeyNRQWUXHIPWOACF-ZETCQYMHSA-N
XLogP4.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.09
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171228945
(1R)-1-(2,3-dichloro-6-fluorophenyl)-4-methylpentan-1-amine
CID 171215609
(1R)-1-(3,6-dichloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171215638
(2S)-2-amino-2-(2,3-dichloro-6-fluorophenyl)ethanol
CID 130709750
(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171215588
(1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine
CID 130701468
(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbut-3-en-1-amine
CID 131465907
(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2-difluoroethanamine
CID 130607724
(1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine
CID 171227329
(1S)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171224120
(1R)-1-(2,3-dichloro-6-fluorophenyl)ethanamine;hydrochloride
CID 171215578
(1S)-1-(3,5-dichloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171224240

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of (1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine (CID 171235224) is (1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for (1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for (1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine is N[C@@H](CCC(F)(F)F)c1c(F)ccc(Cl)c1Cl.
What is the InChIKey of (1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is NRQWUXHIPWOACF-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H9Cl2F4N/c11-5-1-2-6(13)8(9(5)12)7(17)3-4-10(14,15)16/h1-2,7H,3-4,17H2/t7-/m0/s1.
What are the key properties of (1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine?
(1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 290.09 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 171235224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).