N-(2-chloroethyl)-N-(4,4,4-trifluorobutyl)cyclohexanamine

C12H21ClF3N — CID 115518352

IUPACN-(2-chloroethyl)-N-(4,4,4-trifluorobutyl)cyclohexanamine
SMILESFC(F)(F)CCCN(CCCl)C1CCCCC1
InChIInChI=1S/C12H21ClF3N/c13-8-10-17(9-4-7-12(14,15)16)11-5-2-1-3-6-11/h11H,1-10H2
InChIKeyKTMDMUHDSOBJIG-UHFFFAOYSA-N
MW271.75 g/mol
LogP4.20
Rot. Bonds6

About N-(2-chloroethyl)-N-(4,4,4-trifluorobutyl)cyclohexanamine

N-(2-chloroethyl)-N-(4,4,4-trifluorobutyl)cyclohexanamine (PubChem CID 115518352) has the molecular formula C12H21ClF3N and a molecular weight of 271.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(4,4,4-trifluorobutyl)cyclohexanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(4,4,4-trifluorobutyl)cyclohexanamine
PubChem CID115518352
Molecular FormulaC12H21ClF3N
Molecular Weight271.75 g/mol
Exact Mass271.13
IUPAC NameN-(2-chloroethyl)-N-(4,4,4-trifluorobutyl)cyclohexanamine
SMILESFC(F)(F)CCCN(CCCl)C1CCCCC1
InChIInChI=1S/C12H21ClF3N/c13-8-10-17(9-4-7-12(14,15)16)11-5-2-1-3-6-11/h11H,1-10H2
InChIKeyKTMDMUHDSOBJIG-UHFFFAOYSA-N
XLogP4.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.20
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,N-bis(2-chloroethyl)cyclooctanamine
CID 11075940
N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)cycloheptanamine
CID 107489081
methyl 2-[cyclopentyl(4,4,4-trifluorobutyl)amino]acetate
CID 113330874
2-[cyclopentyl(3,3,3-trifluoropropyl)amino]ethanol
CID 64567596
N-(2-chloroethyl)-N-[2-(trifluoromethoxy)ethyl]cyclobutanamine
CID 102861416
2-[3-chloropropyl(cyclopentyl)amino]ethanol
CID 55208194
N'-cycloheptyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
CID 61491075
N-ethyl-N-(4,4,4-trifluorobutyl)piperidin-3-amine
CID 115514896
N-(2-chloroethyl)-N-pentylcyclopropanamine
CID 63388032
N-(2-butoxyethyl)-N-(2-chloroethyl)cyclohexanamine
CID 63386914
N-(3-chloropropyl)-N-cyclobutyl-4,4,4-trifluorobutane-1-sulfonamide
CID 102873424
N-(3-chloropropyl)-N-(cyclopentylmethyl)cyclobutanamine
CID 102860573

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(4,4,4-trifluorobutyl)cyclohexanamine?
The IUPAC name of N-(2-chloroethyl)-N-(4,4,4-trifluorobutyl)cyclohexanamine (CID 115518352) is N-(2-chloroethyl)-N-(4,4,4-trifluorobutyl)cyclohexanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-(4,4,4-trifluorobutyl)cyclohexanamine?
The canonical SMILES for N-(2-chloroethyl)-N-(4,4,4-trifluorobutyl)cyclohexanamine is FC(F)(F)CCCN(CCCl)C1CCCCC1.
What is the InChIKey of N-(2-chloroethyl)-N-(4,4,4-trifluorobutyl)cyclohexanamine?
The InChIKey is KTMDMUHDSOBJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClF3N/c13-8-10-17(9-4-7-12(14,15)16)11-5-2-1-3-6-11/h11H,1-10H2.
What are the key properties of N-(2-chloroethyl)-N-(4,4,4-trifluorobutyl)cyclohexanamine?
N-(2-chloroethyl)-N-(4,4,4-trifluorobutyl)cyclohexanamine has a molecular weight of 271.75 g/mol, XLogP of 4.20, 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-(4,4,4-trifluorobutyl)cyclohexanamine is sourced from PubChem (CID 115518352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).