(6S)-4-(difluoromethyl)-6-fluoro-6-nitrocyclohexa-2,4-dien-1-amine

C7H7F3N2O2 — CID 67942431

IUPAC(6S)-4-(difluoromethyl)-6-fluoro-6-nitrocyclohexa-2,4-dien-1-amine
SMILESNC1C=CC(C(F)F)=C[C@@]1(F)[N+](=O)[O-]
InChIInChI=1S/C7H7F3N2O2/c8-6(9)4-1-2-5(11)7(10,3-4)12(13)14/h1-3,5-6H,11H2/t5?,7-/m1/s1
InChIKeyIGARKWADXVXMKH-NQPNHJOESA-N
MW208.14 g/mol
LogP1.02
Rot. Bonds2

About (6S)-4-(difluoromethyl)-6-fluoro-6-nitrocyclohexa-2,4-dien-1-amine

(6S)-4-(difluoromethyl)-6-fluoro-6-nitrocyclohexa-2,4-dien-1-amine (PubChem CID 67942431) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is (6S)-4-(difluoromethyl)-6-fluoro-6-nitrocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(6S)-4-(difluoromethyl)-6-fluoro-6-nitrocyclohexa-2,4-dien-1-amine
PubChem CID67942431
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Name(6S)-4-(difluoromethyl)-6-fluoro-6-nitrocyclohexa-2,4-dien-1-amine
SMILESNC1C=CC(C(F)F)=C[C@@]1(F)[N+](=O)[O-]
InChIInChI=1S/C7H7F3N2O2/c8-6(9)4-1-2-5(11)7(10,3-4)12(13)14/h1-3,5-6H,11H2/t5?,7-/m1/s1
InChIKeyIGARKWADXVXMKH-NQPNHJOESA-N
XLogP1.02
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile
CID 151504306
2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol
CID 175581784
2,6-difluoro-6-nitrocyclohexa-2,4-dien-1-ol
CID 53420663
2,3,4,5-tetrafluoro-4-nitrocyclohexa-2,5-dien-1-amine
CID 87941277
6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 87391076
4-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde
CID 141228189
1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone
CID 23171158
4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 172840390
6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine
CID 142652199
6-fluoro-6-nitrocyclohexa-2,4-dien-1-one
CID 45090652
3-(aminomethyl)-4-(difluoromethyl)-6-nitropyridin-2-amine
CID 134676856
4-bromo-5-(difluoromethyl)-6-nitropyridine-2-sulfonamide
CID 118834583

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(difluoromethyl)-6-fluoro-6-nitrocyclohexa-2,4-dien-1-amine?
The IUPAC name of (6S)-4-(difluoromethyl)-6-fluoro-6-nitrocyclohexa-2,4-dien-1-amine (CID 67942431) is (6S)-4-(difluoromethyl)-6-fluoro-6-nitrocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for (6S)-4-(difluoromethyl)-6-fluoro-6-nitrocyclohexa-2,4-dien-1-amine?
The canonical SMILES for (6S)-4-(difluoromethyl)-6-fluoro-6-nitrocyclohexa-2,4-dien-1-amine is NC1C=CC(C(F)F)=C[C@@]1(F)[N+](=O)[O-].
What is the InChIKey of (6S)-4-(difluoromethyl)-6-fluoro-6-nitrocyclohexa-2,4-dien-1-amine?
The InChIKey is IGARKWADXVXMKH-NQPNHJOESA-N. The full InChI is InChI=1S/C7H7F3N2O2/c8-6(9)4-1-2-5(11)7(10,3-4)12(13)14/h1-3,5-6H,11H2/t5?,7-/m1/s1.
What are the key properties of (6S)-4-(difluoromethyl)-6-fluoro-6-nitrocyclohexa-2,4-dien-1-amine?
(6S)-4-(difluoromethyl)-6-fluoro-6-nitrocyclohexa-2,4-dien-1-amine has a molecular weight of 208.14 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(difluoromethyl)-6-fluoro-6-nitrocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 67942431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).