N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine

C14H21F2N3O2 — CID 63749883

IUPACN-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine
SMILESCN(C)CC(C)(C)CNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C14H21F2N3O2/c1-14(2,9-18(3)4)8-17-12-6-5-10(19(20)21)7-11(12)13(15)16/h5-7,13,17H,8-9H2,1-4H3
InChIKeyOTOASCWQPGACFQ-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.53
Rot. Bonds7

About N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine

N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine (PubChem CID 63749883) has the molecular formula C14H21F2N3O2 and a molecular weight of 301.34 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine
PubChem CID63749883
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC NameN-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine
SMILESCN(C)CC(C)(C)CNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C14H21F2N3O2/c1-14(2,9-18(3)4)8-17-12-6-5-10(19(20)21)7-11(12)13(15)16/h5-7,13,17H,8-9H2,1-4H3
InChIKeyOTOASCWQPGACFQ-UHFFFAOYSA-N
XLogP3.53
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.53
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

1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
N-(2-chloro-4-nitrophenyl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 28543307
5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol
CID 106144889
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418
3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
CID 66170767
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine
CID 63736515
2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol
CID 63750417
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
CID 106337659
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide
CID 63748992
N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63750415

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine?
The IUPAC name of N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine (CID 63749883) is N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine?
The canonical SMILES for N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine is CN(C)CC(C)(C)CNc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine?
The InChIKey is OTOASCWQPGACFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-14(2,9-18(3)4)8-17-12-6-5-10(19(20)21)7-11(12)13(15)16/h5-7,13,17H,8-9H2,1-4H3.
What are the key properties of N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine?
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine has a molecular weight of 301.34 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine is sourced from PubChem (CID 63749883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).