2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline

C14H14F2N2O2S — CID 63736320

IUPAC2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
SMILESCC(Cc1ccsc1)Nc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C14H14F2N2O2S/c1-9(6-10-4-5-21-8-10)17-13-3-2-11(18(19)20)7-12(13)14(15)16/h2-5,7-9,14,17H,6H2,1H3
InChIKeyOKCTUZKTTOLGSS-UHFFFAOYSA-N
MW312.34 g/mol
LogP4.64
Rot. Bonds6

About 2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline

2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline (PubChem CID 63736320) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline.

Molecular Properties

Compound Name2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
PubChem CID63736320
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
SMILESCC(Cc1ccsc1)Nc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C14H14F2N2O2S/c1-9(6-10-4-5-21-8-10)17-13-3-2-11(18(19)20)7-12(13)14(15)16/h2-5,7-9,14,17H,6H2,1H3
InChIKeyOKCTUZKTTOLGSS-UHFFFAOYSA-N
XLogP4.64
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 61474560
2-fluoro-5-methoxy-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 103883288
2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55230036
3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
CID 79534973
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513
3-nitro-4-(1-thiophen-3-ylpropan-2-ylamino)benzamide
CID 61221657
N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61474161
2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide
CID 63735288
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol
CID 63735960
4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine
CID 61474630
N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61474040
2-N-[2-(difluoromethyl)-4-nitrophenyl]butane-1,2-diamine
CID 65190961

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline?
The IUPAC name of 2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline (CID 63736320) is 2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline.
What is the SMILES notation for 2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline?
The canonical SMILES for 2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline is CC(Cc1ccsc1)Nc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline?
The InChIKey is OKCTUZKTTOLGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c1-9(6-10-4-5-21-8-10)17-13-3-2-11(18(19)20)7-12(13)14(15)16/h2-5,7-9,14,17H,6H2,1H3.
What are the key properties of 2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline?
2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline has a molecular weight of 312.34 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline is sourced from PubChem (CID 63736320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).