N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine

C14H21ClFN — CID 103460624

IUPACN-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine
SMILESCCC(C)(C)CNC(C)c1ccc(F)cc1Cl
InChIInChI=1S/C14H21ClFN/c1-5-14(3,4)9-17-10(2)12-7-6-11(16)8-13(12)15/h6-8,10,17H,5,9H2,1-4H3
InChIKeyZIAGPYXIFCERMZ-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.57
Rot. Bonds5

About N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine

N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine (PubChem CID 103460624) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine
PubChem CID103460624
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine
SMILESCCC(C)(C)CNC(C)c1ccc(F)cc1Cl
InChIInChI=1S/C14H21ClFN/c1-5-14(3,4)9-17-10(2)12-7-6-11(16)8-13(12)15/h6-8,10,17H,5,9H2,1-4H3
InChIKeyZIAGPYXIFCERMZ-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460430
1-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767797
1-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 103904335
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine
CID 93281096
2-[[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]amino]ethanol
CID 93286867
N-[1-(3-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460526
1-(2-chloro-4-fluorophenyl)-N-(2-ethylsulfonylethyl)ethanamine
CID 103780933
4-[1-(2-chloro-4-fluorophenyl)ethylamino]butan-2-ol
CID 64911537
2-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 115891014
1-[2-chloro-4-(2-chloro-4-fluorophenyl)phenyl]-N-ethylethanamine
CID 82782480
1-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-ethylpentan-2-ol
CID 103783021
3-[1-(2-chloro-4-fluorophenyl)ethylamino]propane-1,2-diol
CID 66175056

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine (CID 103460624) is N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine is CCC(C)(C)CNC(C)c1ccc(F)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine?
The InChIKey is ZIAGPYXIFCERMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-5-14(3,4)9-17-10(2)12-7-6-11(16)8-13(12)15/h6-8,10,17H,5,9H2,1-4H3.
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine?
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 103460624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).