N',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride

C14H22ClF3N2 — CID 119928729

IUPACN',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride
SMILESCN(Cc1cccc(C(F)(F)F)c1)CC(C)(C)CN.Cl
InChIInChI=1S/C14H21F3N2.ClH/c1-13(2,9-18)10-19(3)8-11-5-4-6-12(7-11)14(15,16)17;/h4-7H,8-10,18H2,1-3H3;1H
InChIKeyCODJSIPYPBAVJA-UHFFFAOYSA-N
MW310.79 g/mol
LogP3.54
Rot. Bonds5

About N',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride

N',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride (PubChem CID 119928729) has the molecular formula C14H22ClF3N2 and a molecular weight of 310.79 g/mol. Its IUPAC name is N',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride
PubChem CID119928729
Molecular FormulaC14H22ClF3N2
Molecular Weight310.79 g/mol
Exact Mass310.14
IUPAC NameN',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride
SMILESCN(Cc1cccc(C(F)(F)F)c1)CC(C)(C)CN.Cl
InChIInChI=1S/C14H21F3N2.ClH/c1-13(2,9-18)10-19(3)8-11-5-4-6-12(7-11)14(15,16)17;/h4-7H,8-10,18H2,1-3H3;1H
InChIKeyCODJSIPYPBAVJA-UHFFFAOYSA-N
XLogP3.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-benzyl-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928986
N'-benzyl-N',2,2-trimethylpropane-1,3-diamine
CID 62262842
3-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]aniline
CID 43457992
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]acetamide
CID 119656004
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 119991751
N-methyl-N-[(3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 570901
N'-[(3-cyclopropylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79984527
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
N-methyl-N-oxido-1-[3-(trifluoromethyl)phenyl]methanamine
CID 163878102
N'-[(3-chloro-4-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 81155297
N',2,2-trimethyl-N'-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine
CID 79652388
N'-[(2,6-dichlorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79645596

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride (CID 119928729) is N',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride is CN(Cc1cccc(C(F)(F)F)c1)CC(C)(C)CN.Cl.
What is the InChIKey of N',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride?
The InChIKey is CODJSIPYPBAVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2.ClH/c1-13(2,9-18)10-19(3)8-11-5-4-6-12(7-11)14(15,16)17;/h4-7H,8-10,18H2,1-3H3;1H.
What are the key properties of N',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride?
N',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride has a molecular weight of 310.79 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 119928729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).