4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine

C12H15F3N2O — CID 43115523

IUPAC4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NCC2CCCO2)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)10-6-8(3-4-11(10)16)17-7-9-2-1-5-18-9/h3-4,6,9,17H,1-2,5,7,16H2
InChIKeyZQHOEEHQSLDUKQ-UHFFFAOYSA-N
MW260.26 g/mol
LogP2.88
Rot. Bonds3

About 4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine

4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 43115523) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID43115523
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NCC2CCCO2)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)10-6-8(3-4-11(10)16)17-7-9-2-1-5-18-9/h3-4,6,9,17H,1-2,5,7,16H2
InChIKeyZQHOEEHQSLDUKQ-UHFFFAOYSA-N
XLogP2.88
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 43082564
4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 61229201
4-N-(oxolan-2-ylmethyl)-2-propylbenzene-1,4-diamine
CID 57243340
1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone
CID 104612228
2-ethoxy-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
CID 55232740
2-amino-4-(oxolan-2-ylmethylamino)benzoic acid
CID 104500178
2-ethoxy-4-N-(oxan-2-ylmethyl)benzene-1,4-diamine
CID 55233551
ethyl 2-amino-5-(oxolan-2-ylmethylamino)benzoate
CID 61305308
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
CID 109015962
N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 43103022
2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide
CID 58586709
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930

Frequently Asked Questions

What is the IUPAC name of 4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 43115523) is 4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine is Nc1ccc(NCC2CCCO2)cc1C(F)(F)F.
What is the InChIKey of 4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is ZQHOEEHQSLDUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c13-12(14,15)10-6-8(3-4-11(10)16)17-7-9-2-1-5-18-9/h3-4,6,9,17H,1-2,5,7,16H2.
What are the key properties of 4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 260.26 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 43115523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).