(2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone

C13H14F4N2O — CID 63110249

IUPAC(2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESNc1cc(F)ccc1C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H14F4N2O/c14-9-3-4-10(11(18)6-9)12(20)19-5-1-2-8(7-19)13(15,16)17/h3-4,6,8H,1-2,5,7,18H2
InChIKeyPSHOXJXWOMHMGN-UHFFFAOYSA-N
MW290.26 g/mol
LogP2.82
Rot. Bonds1

About (2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone

(2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 63110249) has the molecular formula C13H14F4N2O and a molecular weight of 290.26 g/mol. Its IUPAC name is (2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID63110249
Molecular FormulaC13H14F4N2O
Molecular Weight290.26 g/mol
Exact Mass290.10
IUPAC Name(2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESNc1cc(F)ccc1C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H14F4N2O/c14-9-3-4-10(11(18)6-9)12(20)19-5-1-2-8(7-19)13(15,16)17/h3-4,6,8H,1-2,5,7,18H2
InChIKeyPSHOXJXWOMHMGN-UHFFFAOYSA-N
XLogP2.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61101822
(2-amino-4-fluorophenyl)-(azocan-1-yl)methanone
CID 55139020
(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61102754
(2-amino-4-fluorophenyl)-(4-methylazepan-1-yl)methanone
CID 63627576
(2,4-dichlorophenyl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 7064237
(4-fluorophenyl)-[2-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methanone
CID 39975265
(4-fluorophenyl)-[2-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]methanone
CID 42945605
(3-amino-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918239
(2-amino-3-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60682147
(5-chloro-2-hydroxyphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 31640799
1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 62074859
(2-chloro-5-methylsulfanylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 51922925

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 63110249) is (2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is Nc1cc(F)ccc1C(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of (2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is PSHOXJXWOMHMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O/c14-9-3-4-10(11(18)6-9)12(20)19-5-1-2-8(7-19)13(15,16)17/h3-4,6,8H,1-2,5,7,18H2.
What are the key properties of (2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
(2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 290.26 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 63110249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).