4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine

C11H21ClF3NO — CID 106140442

IUPAC4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine
SMILESCC(C)(CCCl)CNCCCOCC(F)(F)F
InChIInChI=1S/C11H21ClF3NO/c1-10(2,4-5-12)8-16-6-3-7-17-9-11(13,14)15/h16H,3-9H2,1-2H3
InChIKeyWMSPFDYCCATLQU-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.20
Rot. Bonds9

About 4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine

4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine (PubChem CID 106140442) has the molecular formula C11H21ClF3NO and a molecular weight of 275.74 g/mol. Its IUPAC name is 4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine.

Molecular Properties

Compound Name4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine
PubChem CID106140442
Molecular FormulaC11H21ClF3NO
Molecular Weight275.74 g/mol
Exact Mass275.13
IUPAC Name4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine
SMILESCC(C)(CCCl)CNCCCOCC(F)(F)F
InChIInChI=1S/C11H21ClF3NO/c1-10(2,4-5-12)8-16-6-3-7-17-9-11(13,14)15/h16H,3-9H2,1-2H3
InChIKeyWMSPFDYCCATLQU-UHFFFAOYSA-N
XLogP3.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-propyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 55106975
4-chloro-N-[2-(3-methoxypropoxy)ethyl]-2,2-dimethylbutan-1-amine
CID 106140042
4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine
CID 106139906
3,3-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butan-1-ol
CID 106146509
4-chloro-2,2-dimethyl-N-[2-(trifluoromethoxy)ethyl]butan-1-amine
CID 106140213
N,2,2-trimethyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62723721
1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane
CID 66059966
4-chloro-2,2-dimethyl-N-(3-phenoxypropyl)butan-1-amine
CID 114148906
5-chloro-N-(3-fluoropropyl)-2,2-dimethylpentan-1-amine
CID 106140659
N-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]ethane-1,2-diamine
CID 103208056
2,2-dimethyl-N-(2-methylpropyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62725155
N-(5-chloro-2,2-dimethylpentyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 114149552

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine?
The IUPAC name of 4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine (CID 106140442) is 4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine.
What is the SMILES notation for 4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine?
The canonical SMILES for 4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine is CC(C)(CCCl)CNCCCOCC(F)(F)F.
What is the InChIKey of 4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine?
The InChIKey is WMSPFDYCCATLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClF3NO/c1-10(2,4-5-12)8-16-6-3-7-17-9-11(13,14)15/h16H,3-9H2,1-2H3.
What are the key properties of 4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine?
4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine has a molecular weight of 275.74 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2-dimethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]butan-1-amine is sourced from PubChem (CID 106140442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).