2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine

C12H15ClF3NO — CID 79442186

IUPAC2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESNCC(CCOCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClF3NO/c13-11-3-1-9(2-4-11)10(7-17)5-6-18-8-12(14,15)16/h1-4,10H,5-8,17H2
InChIKeyATWCHGQTCMIMIF-UHFFFAOYSA-N
MW281.71 g/mol
LogP3.35
Rot. Bonds6

About 2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine

2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 79442186) has the molecular formula C12H15ClF3NO and a molecular weight of 281.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID79442186
Molecular FormulaC12H15ClF3NO
Molecular Weight281.71 g/mol
Exact Mass281.08
IUPAC Name2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESNCC(CCOCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClF3NO/c13-11-3-1-9(2-4-11)10(7-17)5-6-18-8-12(14,15)16/h1-4,10H,5-8,17H2
InChIKeyATWCHGQTCMIMIF-UHFFFAOYSA-N
XLogP3.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 79441826
2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]butan-1-amine
CID 112591582
2-(4-chlorophenyl)butane-1,4-diamine
CID 82076304
1-chloro-4-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]benzene
CID 103210534
2-(4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 106706114
2-(4-fluorophenyl)-4-(3-methylbutoxy)butan-1-amine
CID 79442251
2-(4-chlorophenyl)-5-methylhexan-1-amine
CID 67949275
2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 79441142
1-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine
CID 62601816
1-chloro-4-(1-chloro-4-propoxybutan-2-yl)benzene
CID 106459667
N-ethyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 79436142
3-amino-2-(4-chlorophenyl)propan-1-ol
CID 67926367

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of 2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine (CID 79442186) is 2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for 2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine is NCC(CCOCC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is ATWCHGQTCMIMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO/c13-11-3-1-9(2-4-11)10(7-17)5-6-18-8-12(14,15)16/h1-4,10H,5-8,17H2.
What are the key properties of 2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine?
2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 281.71 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 79442186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).