N-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine

C14H19F3N2O — CID 63052460

IUPACN-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
SMILESCN(CC1CCCO1)C(CN)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H19F3N2O/c1-19(8-10-3-2-4-20-10)13(7-18)9-5-11(15)14(17)12(16)6-9/h5-6,10,13H,2-4,7-8,18H2,1H3
InChIKeyAFNWTHWJLVUXQS-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.21
Rot. Bonds5

About N-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine

N-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine (PubChem CID 63052460) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is N-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
PubChem CID63052460
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC NameN-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
SMILESCN(CC1CCCO1)C(CN)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H19F3N2O/c1-19(8-10-3-2-4-20-10)13(7-18)9-5-11(15)14(17)12(16)6-9/h5-6,10,13H,2-4,7-8,18H2,1H3
InChIKeyAFNWTHWJLVUXQS-UHFFFAOYSA-N
XLogP2.21
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dichlorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61431124
1-(4-ethoxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61431322
1-(2-chloro-6-fluorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61431561
1-(3,4-difluorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61433575
N-ethyl-1-(3-fluoro-4-methylphenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 63649598
N-methyl-1-(6-methyl-3-pyridinyl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 104822193
4-(aminomethyl)-2,6-difluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63077663
1-(5-bromothiophen-2-yl)-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54983656
1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 104504094
4-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)butan-1-amine
CID 65164140
1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 54983746
N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 66117724

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine?
The IUPAC name of N-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine (CID 63052460) is N-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine?
The canonical SMILES for N-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine is CN(CC1CCCO1)C(CN)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine?
The InChIKey is AFNWTHWJLVUXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-19(8-10-3-2-4-20-10)13(7-18)9-5-11(15)14(17)12(16)6-9/h5-6,10,13H,2-4,7-8,18H2,1H3.
What are the key properties of N-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine?
N-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine has a molecular weight of 288.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 63052460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).