3-propoxy-4-[4-(trifluoromethyl)piperidin-1-yl]aniline

C15H21F3N2O — CID 163517263

IUPAC3-propoxy-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
SMILESCCCOc1cc(N)ccc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H21F3N2O/c1-2-9-21-14-10-12(19)3-4-13(14)20-7-5-11(6-8-20)15(16,17)18/h3-4,10-11H,2,5-9,19H2,1H3
InChIKeyDHUJEFSNXKFXAJ-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.84
Rot. Bonds4

About 3-propoxy-4-[4-(trifluoromethyl)piperidin-1-yl]aniline

3-propoxy-4-[4-(trifluoromethyl)piperidin-1-yl]aniline (PubChem CID 163517263) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-propoxy-4-[4-(trifluoromethyl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name3-propoxy-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
PubChem CID163517263
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name3-propoxy-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
SMILESCCCOc1cc(N)ccc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H21F3N2O/c1-2-9-21-14-10-12(19)3-4-13(14)20-7-5-11(6-8-20)15(16,17)18/h3-4,10-11H,2,5-9,19H2,1H3
InChIKeyDHUJEFSNXKFXAJ-UHFFFAOYSA-N
XLogP3.84
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-butoxy-4-pyrrolidin-1-ylaniline
CID 165357451
3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline
CID 171547112
4-[4-(4-amino-2-ethoxyphenyl)piperazin-1-yl]-3-methylaniline
CID 118013476
5-methoxy-6-[4-(trifluoromethyl)piperidin-1-yl]pyridin-3-amine
CID 171615159
4-(4-ethylpiperidin-1-yl)-3-(trifluoromethyl)aniline
CID 61421048
2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 166176381
2,5-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 166062363
3-methyl-4-(4-propylpiperidin-1-yl)aniline
CID 62200933
4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline
CID 129320764
4-(4-tert-butylpiperidin-1-yl)-3-iodoaniline
CID 66095409
5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 103590507
4-propoxybenzene-1,3-diamine
CID 69462115

Frequently Asked Questions

What is the IUPAC name of 3-propoxy-4-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The IUPAC name of 3-propoxy-4-[4-(trifluoromethyl)piperidin-1-yl]aniline (CID 163517263) is 3-propoxy-4-[4-(trifluoromethyl)piperidin-1-yl]aniline.
What is the SMILES notation for 3-propoxy-4-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The canonical SMILES for 3-propoxy-4-[4-(trifluoromethyl)piperidin-1-yl]aniline is CCCOc1cc(N)ccc1N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-propoxy-4-[4-(trifluoromethyl)piperidin-1-yl]aniline?
The InChIKey is DHUJEFSNXKFXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-2-9-21-14-10-12(19)3-4-13(14)20-7-5-11(6-8-20)15(16,17)18/h3-4,10-11H,2,5-9,19H2,1H3.
What are the key properties of 3-propoxy-4-[4-(trifluoromethyl)piperidin-1-yl]aniline?
3-propoxy-4-[4-(trifluoromethyl)piperidin-1-yl]aniline has a molecular weight of 302.34 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxy-4-[4-(trifluoromethyl)piperidin-1-yl]aniline is sourced from PubChem (CID 163517263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).