2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline

C16H16F3NO2 — CID 59820872

IUPAC2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCCCOc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1N
InChIInChI=1S/C16H16F3NO2/c1-2-9-21-15-8-5-12(10-14(15)20)11-3-6-13(7-4-11)22-16(17,18)19/h3-8,10H,2,9,20H2,1H3
InChIKeyMRCPTTWSMITFBH-UHFFFAOYSA-N
MW311.30 g/mol
LogP4.62
Rot. Bonds5

About 2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline

2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 59820872) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID59820872
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCCCOc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1N
InChIInChI=1S/C16H16F3NO2/c1-2-9-21-15-8-5-12(10-14(15)20)11-3-6-13(7-4-11)22-16(17,18)19/h3-8,10H,2,9,20H2,1H3
InChIKeyMRCPTTWSMITFBH-UHFFFAOYSA-N
XLogP4.62
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 58008111
2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58007705
2-butoxy-5-phenylaniline
CID 54853554
2-[4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenoxy]ethanamine;hydrochloride
CID 163408359
2-amino-4-[4-(trifluoromethoxy)phenyl]phenol
CID 162558400
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467
4-propoxybenzene-1,3-diamine
CID 69462115
1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene
CID 163524419
4-(3,4-dipropoxyphenyl)aniline
CID 61026286
methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 154815090
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
2-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170681921

Frequently Asked Questions

What is the IUPAC name of 2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline (CID 59820872) is 2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline is CCCOc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1N.
What is the InChIKey of 2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is MRCPTTWSMITFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-2-9-21-15-8-5-12(10-14(15)20)11-3-6-13(7-4-11)22-16(17,18)19/h3-8,10H,2,9,20H2,1H3.
What are the key properties of 2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline?
2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 311.30 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 59820872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).