N-[(2-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]butan-1-amine

C18H19ClF3NO — CID 70499747

IUPACN-[(2-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
SMILESCCC(CNCc1ccccc1Cl)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19ClF3NO/c1-2-15(12-23-11-13-6-3-4-9-17(13)19)24-16-8-5-7-14(10-16)18(20,21)22/h3-10,15,23H,2,11-12H2,1H3
InChIKeyLTRZLUJATXFYEK-UHFFFAOYSA-N
MW357.80 g/mol
LogP5.31
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]butan-1-amine

N-[(2-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]butan-1-amine (PubChem CID 70499747) has the molecular formula C18H19ClF3NO and a molecular weight of 357.80 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]butan-1-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
PubChem CID70499747
Molecular FormulaC18H19ClF3NO
Molecular Weight357.80 g/mol
Exact Mass357.11
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
SMILESCCC(CNCc1ccccc1Cl)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19ClF3NO/c1-2-15(12-23-11-13-6-3-4-9-17(13)19)24-16-8-5-7-14(10-16)18(20,21)22/h3-10,15,23H,2,11-12H2,1H3
InChIKeyLTRZLUJATXFYEK-UHFFFAOYSA-N
XLogP5.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.80
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-methylpropyl)-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62457234
N-methyl-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62456852
N-ethyl-2-(3-fluorophenoxy)butan-1-amine
CID 62459043
2-(2-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 42907102
N-[2-[3-(trifluoromethyl)phenoxy]propyl]butan-2-amine
CID 62597829
N-[(2-chlorophenyl)methyl]-2-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]oxybutanamide
CID 15713711
3-[(2-chlorophenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109021574
2-(3-tert-butylphenoxy)-N-propan-2-ylbutan-1-amine
CID 55196778
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-[(2-methylphenyl)methyl]carbamate
CID 54269777
(2R)-2-(2-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 100536953
2-chloro-N-[2-(3-methylphenoxy)butyl]aniline
CID 54796120
2-[3-(trifluoromethyl)phenoxy]butanenitrile
CID 55207608

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]butan-1-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]butan-1-amine (CID 70499747) is N-[(2-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]butan-1-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]butan-1-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]butan-1-amine is CCC(CNCc1ccccc1Cl)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]butan-1-amine?
The InChIKey is LTRZLUJATXFYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3NO/c1-2-15(12-23-11-13-6-3-4-9-17(13)19)24-16-8-5-7-14(10-16)18(20,21)22/h3-10,15,23H,2,11-12H2,1H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]butan-1-amine?
N-[(2-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]butan-1-amine has a molecular weight of 357.80 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]butan-1-amine is sourced from PubChem (CID 70499747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).