N-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline

C13H19F3N2 — CID 60890448

IUPACN-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline
SMILESCC(C)NCc1ccc(N(C)CC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2/c1-10(2)17-8-11-4-6-12(7-5-11)18(3)9-13(14,15)16/h4-7,10,17H,8-9H2,1-3H3
InChIKeyKHOJCZRPYIJKSK-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.18
Rot. Bonds5

About N-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline

N-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 60890448) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound NameN-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline
PubChem CID60890448
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC NameN-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline
SMILESCC(C)NCc1ccc(N(C)CC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2/c1-10(2)17-8-11-4-6-12(7-5-11)18(3)9-13(14,15)16/h4-7,10,17H,8-9H2,1-3H3
InChIKeyKHOJCZRPYIJKSK-UHFFFAOYSA-N
XLogP3.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-methyl-5-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 62282456
N-[[4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-2-amine
CID 62426089
4-[(1R)-1-aminoethyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 78934960
N-methyl-6-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)pyridazin-3-amine
CID 55059729
N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 63711740
4-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257725
3,4-difluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257757
N-methyl-4-[(4-methylphenyl)-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]methyl]-N-(2,2,2-trifluoroethyl)aniline
CID 100990166
N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 61432168
N-methyl-N-(2,2,2-trifluoroethyl)pyridin-4-amine
CID 115257828
N-[(4-iodophenyl)methyl]propan-2-amine
CID 65499360
N-[[4-(4,4,4-trifluorobutoxymethyl)phenyl]methyl]propan-2-amine
CID 82792663

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of N-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline (CID 60890448) is N-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for N-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for N-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline is CC(C)NCc1ccc(N(C)CC(F)(F)F)cc1.
What is the InChIKey of N-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is KHOJCZRPYIJKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-10(2)17-8-11-4-6-12(7-5-11)18(3)9-13(14,15)16/h4-7,10,17H,8-9H2,1-3H3.
What are the key properties of N-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline?
N-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 260.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(propan-2-ylamino)methyl]-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 60890448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).