3,3-difluoro-5-nitro-N-propan-2-yl-1,2-dihydroinden-2-amine

C12H14F2N2O2 — CID 102366377

IUPAC3,3-difluoro-5-nitro-N-propan-2-yl-1,2-dihydroinden-2-amine
SMILESCC(C)NC1Cc2ccc([N+](=O)[O-])cc2C1(F)F
InChIInChI=1S/C12H14F2N2O2/c1-7(2)15-11-5-8-3-4-9(16(17)18)6-10(8)12(11,13)14/h3-4,6-7,11,15H,5H2,1-2H3
InChIKeyBSAXLAWSWGATHW-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.61
Rot. Bonds3

About 3,3-difluoro-5-nitro-N-propan-2-yl-1,2-dihydroinden-2-amine

3,3-difluoro-5-nitro-N-propan-2-yl-1,2-dihydroinden-2-amine (PubChem CID 102366377) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3,3-difluoro-5-nitro-N-propan-2-yl-1,2-dihydroinden-2-amine.

Molecular Properties

Compound Name3,3-difluoro-5-nitro-N-propan-2-yl-1,2-dihydroinden-2-amine
PubChem CID102366377
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name3,3-difluoro-5-nitro-N-propan-2-yl-1,2-dihydroinden-2-amine
SMILESCC(C)NC1Cc2ccc([N+](=O)[O-])cc2C1(F)F
InChIInChI=1S/C12H14F2N2O2/c1-7(2)15-11-5-8-3-4-9(16(17)18)6-10(8)12(11,13)14/h3-4,6-7,11,15H,5H2,1-2H3
InChIKeyBSAXLAWSWGATHW-UHFFFAOYSA-N
XLogP2.61
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.61
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

methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate
CID 59440122
(2S)-5-nitro-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 56972107
(3R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 132599419
4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole
CID 102432657
2-ethyl-6-nitro-2,3-dihydroinden-1-one
CID 154553846
6-nitro-2-propan-2-yl-1,3-dihydroindazole
CID 175069534
3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]
CID 59218410
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
CID 13463290
1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 21338542
(1R)-1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 59952045
(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828
1-[(1S)-3,3-difluoro-5-nitro-1,2-dihydroinden-1-yl]-4-methylpiperazine;sulfane
CID 159039089

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-nitro-N-propan-2-yl-1,2-dihydroinden-2-amine?
The IUPAC name of 3,3-difluoro-5-nitro-N-propan-2-yl-1,2-dihydroinden-2-amine (CID 102366377) is 3,3-difluoro-5-nitro-N-propan-2-yl-1,2-dihydroinden-2-amine.
What is the SMILES notation for 3,3-difluoro-5-nitro-N-propan-2-yl-1,2-dihydroinden-2-amine?
The canonical SMILES for 3,3-difluoro-5-nitro-N-propan-2-yl-1,2-dihydroinden-2-amine is CC(C)NC1Cc2ccc([N+](=O)[O-])cc2C1(F)F.
What is the InChIKey of 3,3-difluoro-5-nitro-N-propan-2-yl-1,2-dihydroinden-2-amine?
The InChIKey is BSAXLAWSWGATHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-7(2)15-11-5-8-3-4-9(16(17)18)6-10(8)12(11,13)14/h3-4,6-7,11,15H,5H2,1-2H3.
What are the key properties of 3,3-difluoro-5-nitro-N-propan-2-yl-1,2-dihydroinden-2-amine?
3,3-difluoro-5-nitro-N-propan-2-yl-1,2-dihydroinden-2-amine has a molecular weight of 256.25 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-nitro-N-propan-2-yl-1,2-dihydroinden-2-amine is sourced from PubChem (CID 102366377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).