4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine

C10H13F3N2O — CID 106748542

IUPAC4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine
SMILESNc1ccc(OCCCC(F)(F)F)cc1N
InChIInChI=1S/C10H13F3N2O/c11-10(12,13)4-1-5-16-7-2-3-8(14)9(15)6-7/h2-3,6H,1,4-5,14-15H2
InChIKeyNECTUCDVTLOTOK-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.57
Rot. Bonds4

About 4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine

4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine (PubChem CID 106748542) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine
PubChem CID106748542
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine
SMILESNc1ccc(OCCCC(F)(F)F)cc1N
InChIInChI=1S/C10H13F3N2O/c11-10(12,13)4-1-5-16-7-2-3-8(14)9(15)6-7/h2-3,6H,1,4-5,14-15H2
InChIKeyNECTUCDVTLOTOK-UHFFFAOYSA-N
XLogP2.57
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-(4,4,4-trifluorobutoxy)aniline
CID 82788711
4-heptoxybenzene-1,2-diamine
CID 54795786
1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene
CID 82727729
5-(4,4,4-trifluorobutoxy)pyridin-3-amine
CID 104536992
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone
CID 104613361
3-(3,4-diaminophenoxy)propyl carbamate
CID 138618165
N'-hydroxy-4-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 113326452
2-(7,7,7-trifluoroheptoxy)naphthalene
CID 134838643
4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile
CID 82788933
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193
3-methyl-4-(4,4,4-trifluorobutoxy)aniline
CID 115517821

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine?
The IUPAC name of 4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine (CID 106748542) is 4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine.
What is the SMILES notation for 4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine?
The canonical SMILES for 4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine is Nc1ccc(OCCCC(F)(F)F)cc1N.
What is the InChIKey of 4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine?
The InChIKey is NECTUCDVTLOTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c11-10(12,13)4-1-5-16-7-2-3-8(14)9(15)6-7/h2-3,6H,1,4-5,14-15H2.
What are the key properties of 4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine?
4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine has a molecular weight of 234.22 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine is sourced from PubChem (CID 106748542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).