N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine

C14H21F3N2O — CID 79652388

IUPACN',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine
SMILESCN(Cc1ccc(OC(F)(F)F)cc1)CC(C)(C)CN
InChIInChI=1S/C14H21F3N2O/c1-13(2,9-18)10-19(3)8-11-4-6-12(7-5-11)20-14(15,16)17/h4-7H,8-10,18H2,1-3H3
InChIKeyTWBTVVPFGIBASK-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.00
Rot. Bonds6

About N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine

N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine (PubChem CID 79652388) has the molecular formula C14H21F3N2O and a molecular weight of 290.33 g/mol. Its IUPAC name is N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine
PubChem CID79652388
Molecular FormulaC14H21F3N2O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC NameN',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine
SMILESCN(Cc1ccc(OC(F)(F)F)cc1)CC(C)(C)CN
InChIInChI=1S/C14H21F3N2O/c1-13(2,9-18)10-19(3)8-11-4-6-12(7-5-11)20-14(15,16)17/h4-7H,8-10,18H2,1-3H3
InChIKeyTWBTVVPFGIBASK-UHFFFAOYSA-N
XLogP3.00
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-benzyl-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928986
2-methoxy-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 70831051
ethane;N-hydroxy-2,2-dimethyl-3-[methyl-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]amino]propanamide
CID 158550488
4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol
CID 111488549
N'-[(3-chloro-4-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 81155297
2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propan-1-amine
CID 65053013
N'-(2,2,2-trifluoroethyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 107494780
N',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride
CID 119928729
N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide
CID 76910796
1-(aminomethyl)-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentan-1-amine
CID 62010342
N-[(4-ethoxyphenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115257940
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52569662

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine?
The IUPAC name of N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine (CID 79652388) is N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine is CN(Cc1ccc(OC(F)(F)F)cc1)CC(C)(C)CN.
What is the InChIKey of N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine?
The InChIKey is TWBTVVPFGIBASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O/c1-13(2,9-18)10-19(3)8-11-4-6-12(7-5-11)20-14(15,16)17/h4-7H,8-10,18H2,1-3H3.
What are the key properties of N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine?
N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine has a molecular weight of 290.33 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 79652388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).