N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine

C12H18F2N2 — CID 107444543

IUPACN'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine
SMILESCC(C)(C)NCCNc1ccc(F)c(F)c1
InChIInChI=1S/C12H18F2N2/c1-12(2,3)16-7-6-15-9-4-5-10(13)11(14)8-9/h4-5,8,15-16H,6-7H2,1-3H3
InChIKeyOXSQFAUSBDEYBH-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.76
Rot. Bonds4

About N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine

N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine (PubChem CID 107444543) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine
PubChem CID107444543
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC NameN'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine
SMILESCC(C)(C)NCCNc1ccc(F)c(F)c1
InChIInChI=1S/C12H18F2N2/c1-12(2,3)16-7-6-15-9-4-5-10(13)11(14)8-9/h4-5,8,15-16H,6-7H2,1-3H3
InChIKeyOXSQFAUSBDEYBH-UHFFFAOYSA-N
XLogP2.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine
CID 107444586
N'-(3,4-difluorophenyl)butane-1,4-diamine
CID 83953114
3,4-difluoro-N-(2-methoxyethyl)aniline
CID 28579883
N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine
CID 107445847
(3,4-difluoroanilino)methanethiol
CID 115227598
N'-tert-butyl-N-(4-ethylphenyl)ethane-1,2-diamine
CID 107444584
3,4-difluoro-N-(2-propylsulfonylethyl)aniline
CID 106723062
3,4-difluoro-N-(4-methylpentyl)aniline
CID 83155387
N'-tert-butyl-N-(4-chlorophenyl)butane-1,4-diamine
CID 10879673
6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106708998
5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide
CID 107445081
methyl 3-(3,4-difluoroanilino)propanoate
CID 43365403

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine (CID 107444543) is N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine is CC(C)(C)NCCNc1ccc(F)c(F)c1.
What is the InChIKey of N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine?
The InChIKey is OXSQFAUSBDEYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2/c1-12(2,3)16-7-6-15-9-4-5-10(13)11(14)8-9/h4-5,8,15-16H,6-7H2,1-3H3.
What are the key properties of N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine?
N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine has a molecular weight of 228.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 107444543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).