2-N-chloro-1-N,2-N,2-trimethyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine

C9H18ClF3N2 — CID 162564092

IUPAC2-N-chloro-1-N,2-N,2-trimethyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine
SMILESCN(CCC(F)(F)F)CC(C)(C)N(C)Cl
InChIInChI=1S/C9H18ClF3N2/c1-8(2,15(4)10)7-14(3)6-5-9(11,12)13/h5-7H2,1-4H3
InChIKeyJGNZDJSKROWIBZ-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.73
Rot. Bonds5

About 2-N-chloro-1-N,2-N,2-trimethyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine

2-N-chloro-1-N,2-N,2-trimethyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine (PubChem CID 162564092) has the molecular formula C9H18ClF3N2 and a molecular weight of 246.70 g/mol. Its IUPAC name is 2-N-chloro-1-N,2-N,2-trimethyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-chloro-1-N,2-N,2-trimethyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine
PubChem CID162564092
Molecular FormulaC9H18ClF3N2
Molecular Weight246.70 g/mol
Exact Mass246.11
IUPAC Name2-N-chloro-1-N,2-N,2-trimethyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine
SMILESCN(CCC(F)(F)F)CC(C)(C)N(C)Cl
InChIInChI=1S/C9H18ClF3N2/c1-8(2,15(4)10)7-14(3)6-5-9(11,12)13/h5-7H2,1-4H3
InChIKeyJGNZDJSKROWIBZ-UHFFFAOYSA-N
XLogP2.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-1-[methyl(3,3,3-trifluoropropyl)amino]butan-2-ol
CID 114447669
N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 66222785
4-[2-methyl-1-[methyl(3,3,3-trifluoropropyl)amino]propan-2-yl]aniline
CID 80556590
N',2,2-trimethyl-N'-(4,4,4-trifluorobutyl)propane-1,3-diamine
CID 115514950
2,2-dimethyl-6-[methyl(2,2,2-trifluoroethyl)amino]hexanenitrile
CID 106709854
N-methyl-N',N'-bis[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 140748013
N-(1-chloropropan-2-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 104555151
6-[methyl(3,3,3-trifluoropropyl)amino]hexan-3-ol
CID 106802444
1-(2-methylpropylamino)-3-[methyl(3,3,3-trifluoropropyl)amino]propan-2-ol
CID 115475408
N-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,3,3-trifluoro-N-methylpropan-1-amine
CID 79614781
6-N,6-N-dichloro-3,3-difluoro-1-N,1-N,6-trimethylheptane-1,6-diamine
CID 162564095
2,6-dimethoxy-4-[[methyl(3,3,3-trifluoropropyl)amino]methyl]phenol
CID 78971012

Frequently Asked Questions

What is the IUPAC name of 2-N-chloro-1-N,2-N,2-trimethyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine?
The IUPAC name of 2-N-chloro-1-N,2-N,2-trimethyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine (CID 162564092) is 2-N-chloro-1-N,2-N,2-trimethyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-chloro-1-N,2-N,2-trimethyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine?
The canonical SMILES for 2-N-chloro-1-N,2-N,2-trimethyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine is CN(CCC(F)(F)F)CC(C)(C)N(C)Cl.
What is the InChIKey of 2-N-chloro-1-N,2-N,2-trimethyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine?
The InChIKey is JGNZDJSKROWIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClF3N2/c1-8(2,15(4)10)7-14(3)6-5-9(11,12)13/h5-7H2,1-4H3.
What are the key properties of 2-N-chloro-1-N,2-N,2-trimethyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine?
2-N-chloro-1-N,2-N,2-trimethyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine has a molecular weight of 246.70 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-chloro-1-N,2-N,2-trimethyl-1-N-(3,3,3-trifluoropropyl)propane-1,2-diamine is sourced from PubChem (CID 162564092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).