(1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine

C9H6BrF6N — CID 171311425

IUPAC(1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
SMILESN[C@@H](c1ccc(Br)cc1F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6BrF6N/c10-4-1-2-5(6(11)3-4)7(17)8(12,13)9(14,15)16/h1-3,7H,17H2/t7-/m0/s1
InChIKeyHDHDWZIGKKPIFO-ZETCQYMHSA-N
MW322.05 g/mol
LogP3.79
Rot. Bonds2

About (1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine

(1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine (PubChem CID 171311425) has the molecular formula C9H6BrF6N and a molecular weight of 322.05 g/mol. Its IUPAC name is (1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
PubChem CID171311425
Molecular FormulaC9H6BrF6N
Molecular Weight322.05 g/mol
Exact Mass320.96
IUPAC Name(1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
SMILESN[C@@H](c1ccc(Br)cc1F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6BrF6N/c10-4-1-2-5(6(11)3-4)7(17)8(12,13)9(14,15)16/h1-3,7H,17H2/t7-/m0/s1
InChIKeyHDHDWZIGKKPIFO-ZETCQYMHSA-N
XLogP3.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.05
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312138
(1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine
CID 171311524
(1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171312446
(1R)-1-(2-bromo-4-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312209
(1R)-1-(2-bromo-4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312306
1-(4-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 114906017
(1S)-1-(2-bromo-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171311553
(1R)-2,2,3,3,3-pentafluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride
CID 171312382
2-amino-2-(4-bromo-2-fluorophenyl)ethanol
CID 61056024
(1R)-1-(2-bromo-3-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312338
4-bromo-2-fluoro-1-propan-2-ylbenzene
CID 21051092
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239335

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The IUPAC name of (1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine (CID 171311425) is (1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine.
What is the SMILES notation for (1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The canonical SMILES for (1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine is N[C@@H](c1ccc(Br)cc1F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The InChIKey is HDHDWZIGKKPIFO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H6BrF6N/c10-4-1-2-5(6(11)3-4)7(17)8(12,13)9(14,15)16/h1-3,7H,17H2/t7-/m0/s1.
What are the key properties of (1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
(1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine has a molecular weight of 322.05 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine is sourced from PubChem (CID 171311425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).