4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine

C9H17ClF3NO — CID 106121614

IUPAC4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine
SMILESCC(Cl)CCCNCCOCC(F)(F)F
InChIInChI=1S/C9H17ClF3NO/c1-8(10)3-2-4-14-5-6-15-7-9(11,12)13/h8,14H,2-7H2,1H3
InChIKeyLOGFJBYNGDQFLR-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.56
Rot. Bonds8

About 4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine

4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine (PubChem CID 106121614) has the molecular formula C9H17ClF3NO and a molecular weight of 247.69 g/mol. Its IUPAC name is 4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine
PubChem CID106121614
Molecular FormulaC9H17ClF3NO
Molecular Weight247.69 g/mol
Exact Mass247.10
IUPAC Name4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine
SMILESCC(Cl)CCCNCCOCC(F)(F)F
InChIInChI=1S/C9H17ClF3NO/c1-8(10)3-2-4-14-5-6-15-7-9(11,12)13/h8,14H,2-7H2,1H3
InChIKeyLOGFJBYNGDQFLR-UHFFFAOYSA-N
XLogP2.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.56
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

4-chloro-N-(2-ethoxyethyl)pentan-1-amine
CID 106121607
N-(2-methoxyethyl)-N'-[2-(2,2,2-trifluoroethoxy)ethyl]propane-1,3-diamine
CID 103208171
N'-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
CID 103208163
4,4,4-trifluoro-N-[2-(3-methylbutoxy)ethyl]butan-1-amine
CID 115513651
5-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile
CID 63828585
N-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]ethane-1,2-diamine
CID 103208056
2-chloro-3-methoxy-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine
CID 65024338
2-(2-methylprop-2-enoxy)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 114467774
N-(2-methoxyethyl)-2-methyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62725863
6-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]heptan-2-amine
CID 54962012
N-[2-(2,2,2-trifluoroethoxy)ethyl]hexan-2-amine
CID 62199109
2-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine
CID 106117233

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine?
The IUPAC name of 4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine (CID 106121614) is 4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine.
What is the SMILES notation for 4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine?
The canonical SMILES for 4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine is CC(Cl)CCCNCCOCC(F)(F)F.
What is the InChIKey of 4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine?
The InChIKey is LOGFJBYNGDQFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClF3NO/c1-8(10)3-2-4-14-5-6-15-7-9(11,12)13/h8,14H,2-7H2,1H3.
What are the key properties of 4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine?
4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine has a molecular weight of 247.69 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine is sourced from PubChem (CID 106121614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).