(1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine

C9H7F5N2O2 — CID 171311381

IUPAC(1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine
SMILESN[C@@H](c1ccccc1[N+](=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F5N2O2/c10-8(11,9(12,13)14)7(15)5-3-1-2-4-6(5)16(17)18/h1-4,7H,15H2/t7-/m0/s1
InChIKeyCYUULELVYXZXTI-ZETCQYMHSA-N
MW270.16 g/mol
LogP2.79
Rot. Bonds3

About (1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine

(1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine (PubChem CID 171311381) has the molecular formula C9H7F5N2O2 and a molecular weight of 270.16 g/mol. Its IUPAC name is (1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine
PubChem CID171311381
Molecular FormulaC9H7F5N2O2
Molecular Weight270.16 g/mol
Exact Mass270.04
IUPAC Name(1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine
SMILESN[C@@H](c1ccccc1[N+](=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C9H7F5N2O2/c10-8(11,9(12,13)14)7(15)5-3-1-2-4-6(5)16(17)18/h1-4,7H,15H2/t7-/m0/s1
InChIKeyCYUULELVYXZXTI-ZETCQYMHSA-N
XLogP2.79
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-2,2-dimethyl-1-(2-nitrophenyl)propan-1-amine
CID 131529509
(1S)-1-(2-nitrophenyl)prop-2-en-1-amine
CID 131167778
(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol
CID 171245634
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol
CID 131473410
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311935
methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
CID 171245626
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
(1R)-2,2,3,3,3-pentafluoro-1-(2-methylphenyl)propan-1-amine;hydrochloride
CID 171312531
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
(1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171217794
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine?
The IUPAC name of (1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine (CID 171311381) is (1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine.
What is the SMILES notation for (1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine?
The canonical SMILES for (1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine is N[C@@H](c1ccccc1[N+](=O)[O-])C(F)(F)C(F)(F)F.
What is the InChIKey of (1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine?
The InChIKey is CYUULELVYXZXTI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H7F5N2O2/c10-8(11,9(12,13)14)7(15)5-3-1-2-4-6(5)16(17)18/h1-4,7H,15H2/t7-/m0/s1.
What are the key properties of (1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine?
(1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine has a molecular weight of 270.16 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine is sourced from PubChem (CID 171311381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).