3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine

C16H15F2N3O3 — CID 124626280

IUPAC3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine
SMILESNc1ccc([N+](=O)[O-])c(N[C@H]2CCO[C@@H]2c2ccc(F)c(F)c2)c1
InChIInChI=1S/C16H15F2N3O3/c17-11-3-1-9(7-12(11)18)16-13(5-6-24-16)20-14-8-10(19)2-4-15(14)21(22)23/h1-4,7-8,13,16,20H,5-6,19H2/t13-,16+/m0/s1
InChIKeyNVBZADBYSRFZDR-XJKSGUPXSA-N
MW335.31 g/mol
LogP3.40
Rot. Bonds4

About 3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine

3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine (PubChem CID 124626280) has the molecular formula C16H15F2N3O3 and a molecular weight of 335.31 g/mol. Its IUPAC name is 3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine
PubChem CID124626280
Molecular FormulaC16H15F2N3O3
Molecular Weight335.31 g/mol
Exact Mass335.11
IUPAC Name3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine
SMILESNc1ccc([N+](=O)[O-])c(N[C@H]2CCO[C@@H]2c2ccc(F)c(F)c2)c1
InChIInChI=1S/C16H15F2N3O3/c17-11-3-1-9(7-12(11)18)16-13(5-6-24-16)20-14-8-10(19)2-4-15(14)21(22)23/h1-4,7-8,13,16,20H,5-6,19H2/t13-,16+/m0/s1
InChIKeyNVBZADBYSRFZDR-XJKSGUPXSA-N
XLogP3.40
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-(3,4-difluorophenyl)-N-(2-nitrophenyl)oxolan-3-amine
CID 133435198
2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine
CID 133435348
4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133435316
methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate
CID 133435317
6-chloro-4-N-[2-(3,4-difluorophenyl)oxolan-3-yl]pyrimidine-2,4-diamine
CID 133435463
2-(3,4-difluorophenyl)oxolan-3-amine
CID 71683254
ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate
CID 133435286
4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-4-oxobutanoic acid
CID 120552158
3-amino-N-[2-(3,4-difluorophenyl)oxolan-3-yl]butanamide
CID 120874088
4-N-[2-(3,4-difluorophenyl)oxolan-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
CID 133435270
(2R,3S)-2-(3,4-difluorophenyl)-N-(furan-2-ylmethyl)oxolan-3-amine
CID 97336723
N-[2-(3,4-difluorophenyl)oxolan-3-yl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 133435266

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine (CID 124626280) is 3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine is Nc1ccc([N+](=O)[O-])c(N[C@H]2CCO[C@@H]2c2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine?
The InChIKey is NVBZADBYSRFZDR-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H15F2N3O3/c17-11-3-1-9(7-12(11)18)16-13(5-6-24-16)20-14-8-10(19)2-4-15(14)21(22)23/h1-4,7-8,13,16,20H,5-6,19H2/t13-,16+/m0/s1.
What are the key properties of 3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine?
3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine has a molecular weight of 335.31 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 124626280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).