1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol

C14H20F2N2O3 — CID 107151481

IUPAC1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNCc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C14H20F2N2O3/c1-14(2,3)6-10(19)8-17-7-9-4-13(18(20)21)12(16)5-11(9)15/h4-5,10,17,19H,6-8H2,1-3H3
InChIKeyVDIPQPGUYCQEHW-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.76
Rot. Bonds6

About 1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol

1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol (PubChem CID 107151481) has the molecular formula C14H20F2N2O3 and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol
PubChem CID107151481
Molecular FormulaC14H20F2N2O3
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNCc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C14H20F2N2O3/c1-14(2,3)6-10(19)8-17-7-9-4-13(18(20)21)12(16)5-11(9)15/h4-5,10,17,19H,6-8H2,1-3H3
InChIKeyVDIPQPGUYCQEHW-UHFFFAOYSA-N
XLogP2.76
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-[(2,5-difluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 103675866
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615391
1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153103
N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline
CID 43762235
4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid
CID 54920866
N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115517478
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43764592
N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine
CID 116812899
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541
2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 61245835
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43763132
methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate
CID 43776172

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol (CID 107151481) is 1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol is CC(C)(C)CC(O)CNCc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol?
The InChIKey is VDIPQPGUYCQEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3/c1-14(2,3)6-10(19)8-17-7-9-4-13(18(20)21)12(16)5-11(9)15/h4-5,10,17,19H,6-8H2,1-3H3.
What are the key properties of 1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol?
1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol has a molecular weight of 302.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 107151481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).