(1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine

C9H9ClF2N2O2 — CID 171313698

IUPAC(1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine
SMILESN[C@H](CC(F)F)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9ClF2N2O2/c10-6-2-1-5(3-8(6)14(15)16)7(13)4-9(11)12/h1-3,7,9H,4,13H2/t7-/m1/s1
InChIKeyOSYOSPYXNXKBPM-SSDOTTSWSA-N
MW250.63 g/mol
LogP2.90
Rot. Bonds4

About (1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine

(1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine (PubChem CID 171313698) has the molecular formula C9H9ClF2N2O2 and a molecular weight of 250.63 g/mol. Its IUPAC name is (1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine.

Molecular Properties

Compound Name(1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine
PubChem CID171313698
Molecular FormulaC9H9ClF2N2O2
Molecular Weight250.63 g/mol
Exact Mass250.03
IUPAC Name(1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine
SMILESN[C@H](CC(F)F)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9ClF2N2O2/c10-6-2-1-5(3-8(6)14(15)16)7(13)4-9(11)12/h1-3,7,9H,4,13H2/t7-/m1/s1
InChIKeyOSYOSPYXNXKBPM-SSDOTTSWSA-N
XLogP2.90
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.63
LogP ≤ 52.90
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'}

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Related Compounds

(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethanamine;hydrochloride
CID 171225891
(1R)-1-(4-chloro-3-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 171225892
4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride
CID 171312862
(1R)-1-(4-chloro-3-nitrophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171206339
(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225933
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
CID 131600174
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol
CID 171268516
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
(3S)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171248472
(3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241749
(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol
CID 171262865
4-[(1S)-1-amino-3,3-difluoropropyl]-2-chlorophenol;hydrochloride
CID 171312952

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine?
The IUPAC name of (1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine (CID 171313698) is (1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine.
What is the SMILES notation for (1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine?
The canonical SMILES for (1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine is N[C@H](CC(F)F)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine?
The InChIKey is OSYOSPYXNXKBPM-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H9ClF2N2O2/c10-6-2-1-5(3-8(6)14(15)16)7(13)4-9(11)12/h1-3,7,9H,4,13H2/t7-/m1/s1.
What are the key properties of (1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine?
(1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine has a molecular weight of 250.63 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine is sourced from PubChem (CID 171313698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).