1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol

C13H18F3N3O — CID 137401043

IUPAC1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol
SMILESCc1ccc(CNC(O)CCC2(C(F)(F)F)NN2)cc1
InChIInChI=1S/C13H18F3N3O/c1-9-2-4-10(5-3-9)8-17-11(20)6-7-12(18-19-12)13(14,15)16/h2-5,11,17-20H,6-8H2,1H3
InChIKeyULRLPTTTZDWOGQ-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.55
Rot. Bonds6

About 1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol

1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol (PubChem CID 137401043) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol.

Molecular Properties

Compound Name1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol
PubChem CID137401043
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol
SMILESCc1ccc(CNC(O)CCC2(C(F)(F)F)NN2)cc1
InChIInChI=1S/C13H18F3N3O/c1-9-2-4-10(5-3-9)8-17-11(20)6-7-12(18-19-12)13(14,15)16/h2-5,11,17-20H,6-8H2,1H3
InChIKeyULRLPTTTZDWOGQ-UHFFFAOYSA-N
XLogP1.55
TPSA76.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide
CID 118133029
(4R)-4-[(4-methylphenyl)methylamino]pentan-1-ol
CID 97051524
[3-hydroxy-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid
CID 68608708
1-(4-fluorophenyl)-2-[(4-methylphenyl)methylamino]propan-1-ol
CID 82313108
N-tert-butyl-2-[(4-methylphenyl)methylamino]propanamide
CID 43087569
1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 118957862
(2S)-1,1,1-trifluoro-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 118957859
N-[(4-methylphenyl)methyl]hexan-3-amine
CID 62117408
2,2,3,3-tetrafluoro-N-[(4-methylphenyl)methyl]propanamide
CID 103731962
4-[3-[(4-methylphenyl)methylamino]butyl]phenol
CID 43196100
2-[[4-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 43499702
2-[(4-methylphenyl)methylamino]pentanedioic acid
CID 82364145

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol?
The IUPAC name of 1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol (CID 137401043) is 1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol.
What is the SMILES notation for 1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol?
The canonical SMILES for 1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol is Cc1ccc(CNC(O)CCC2(C(F)(F)F)NN2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol?
The InChIKey is ULRLPTTTZDWOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-9-2-4-10(5-3-9)8-17-11(20)6-7-12(18-19-12)13(14,15)16/h2-5,11,17-20H,6-8H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol?
1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol has a molecular weight of 289.30 g/mol, XLogP of 1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol is sourced from PubChem (CID 137401043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).