N,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine

C16H25F3N4O — CID 95897359

IUPACN,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine
SMILESC=CCC[C@@H](CN(C)CCN(C)C)Oc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H25F3N4O/c1-5-6-7-13(12-23(4)11-10-22(2)3)24-15-20-9-8-14(21-15)16(17,18)19/h5,8-9,13H,1,6-7,10-12H2,2-4H3/t13-/m0/s1
InChIKeyPWTCFSMEVSUGCF-ZDUSSCGKSA-N
MW346.40 g/mol
LogP2.70
Rot. Bonds10

About N,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine

N,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine (PubChem CID 95897359) has the molecular formula C16H25F3N4O and a molecular weight of 346.40 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine
PubChem CID95897359
Molecular FormulaC16H25F3N4O
Molecular Weight346.40 g/mol
Exact Mass346.20
IUPAC NameN,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine
SMILESC=CCC[C@@H](CN(C)CCN(C)C)Oc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H25F3N4O/c1-5-6-7-13(12-23(4)11-10-22(2)3)24-15-20-9-8-14(21-15)16(17,18)19/h5,8-9,13H,1,6-7,10-12H2,2-4H3/t13-/m0/s1
InChIKeyPWTCFSMEVSUGCF-ZDUSSCGKSA-N
XLogP2.70
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine?
The IUPAC name of N,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine (CID 95897359) is N,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine is C=CCC[C@@H](CN(C)CCN(C)C)Oc1nccc(C(F)(F)F)n1.
What is the InChIKey of N,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine?
The InChIKey is PWTCFSMEVSUGCF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25F3N4O/c1-5-6-7-13(12-23(4)11-10-22(2)3)24-15-20-9-8-14(21-15)16(17,18)19/h5,8-9,13H,1,6-7,10-12H2,2-4H3/t13-/m0/s1.
What are the key properties of N,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine?
N,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine has a molecular weight of 346.40 g/mol, XLogP of 2.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyhex-5-enyl]ethane-1,2-diamine is sourced from PubChem (CID 95897359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).