N-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine

C8H15ClF3N — CID 115518358

IUPACN-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
SMILESCCN(CCCl)CCCC(F)(F)F
InChIInChI=1S/C8H15ClF3N/c1-2-13(7-5-9)6-3-4-8(10,11)12/h2-7H2,1H3
InChIKeyBVHAAJQXBHTDQU-UHFFFAOYSA-N
MW217.66 g/mol
LogP2.89
Rot. Bonds6

About N-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine

N-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine (PubChem CID 115518358) has the molecular formula C8H15ClF3N and a molecular weight of 217.66 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
PubChem CID115518358
Molecular FormulaC8H15ClF3N
Molecular Weight217.66 g/mol
Exact Mass217.08
IUPAC NameN-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
SMILESCCN(CCCl)CCCC(F)(F)F
InChIInChI=1S/C8H15ClF3N/c1-2-13(7-5-9)6-3-4-8(10,11)12/h2-7H2,1H3
InChIKeyBVHAAJQXBHTDQU-UHFFFAOYSA-N
XLogP2.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 115518473
N',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine
CID 3022030
N-(2-chloroethyl)-N-ethylhexadecan-1-amine
CID 88604159
N-(2-chloroethyl)-N-ethylheptan-1-amine
CID 63386883
N-(2-chloroethyl)-N-ethyl-4-methylpentan-1-amine
CID 83169075
ethane;4,4,4-trifluoro-N,N-dimethylbutan-1-amine
CID 166092761
2-chloro-N,N-diethylethanamine;hypochlorous acid
CID 19898497
N'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 107488929
2-[ethyl(3,3,3-trifluoropropyl)amino]ethanol
CID 60685882
2-[2-chloroethyl(ethyl)amino]ethanol;hydrochloride
CID 24837985
N'-(5-chloropentyl)-N,N,N'-triethylpropane-1,3-diamine
CID 102996112
1-(diethylamino)-7,7,7-trifluoroheptan-3-one
CID 115515964

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine (CID 115518358) is N-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine is CCN(CCCl)CCCC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is BVHAAJQXBHTDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClF3N/c1-2-13(7-5-9)6-3-4-8(10,11)12/h2-7H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
N-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 217.66 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 115518358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).