[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine;piperidine

C16H22F4N6O — CID 142878727

IUPAC[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine;piperidine
SMILESC1CCNCC1.NCc1cc(-n2nnnc2C(F)(F)F)ccc1OCCF
InChIInChI=1S/C11H11F4N5O.C5H11N/c12-3-4-21-9-2-1-8(5-7(9)6-16)20-10(11(13,14)15)17-18-19-20;1-2-4-6-5-3-1/h1-2,5H,3-4,6,16H2;6H,1-5H2
InChIKeyVCRTUIKTTWHFKP-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.25
Rot. Bonds5

About [2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine;piperidine

[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine;piperidine (PubChem CID 142878727) has the molecular formula C16H22F4N6O and a molecular weight of 390.39 g/mol. Its IUPAC name is [2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine;piperidine.

Molecular Properties

Compound Name[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine;piperidine
PubChem CID142878727
Molecular FormulaC16H22F4N6O
Molecular Weight390.39 g/mol
Exact Mass390.18
IUPAC Name[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine;piperidine
SMILESC1CCNCC1.NCc1cc(-n2nnnc2C(F)(F)F)ccc1OCCF
InChIInChI=1S/C11H11F4N5O.C5H11N/c12-3-4-21-9-2-1-8(5-7(9)6-16)20-10(11(13,14)15)17-18-19-20;1-2-4-6-5-3-1/h1-2,5H,3-4,6,16H2;6H,1-5H2
InChIKeyVCRTUIKTTWHFKP-UHFFFAOYSA-N
XLogP2.25
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Vofopitant
CID 6918331
Vofopitant Dihydrochloride
CID 6918330
(18F)Spa-RQ
CID 6914513
(2S,3S)-N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 127944
(3R,4S)-N-ethyl-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 9828715
N-{2-[(3R,4S)-4-({2-methoxy-5-[5-(trifluoromethyl)-1H-tetrazol-1-yl]benzyl}amino)-3-phenylpiperidin-1-yl]-2-oxoethyl}acetamide
CID 11852872
N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride
CID 57395694
(3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide
CID 57399171
1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride
CID 57400916
N-[2-[(3R,4R)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;hydrochloride
CID 57402691
3-[2-Methoxy-5-(5-trifluoromethyl-tetrazol-1-yl)-phenyl]-6-phenyl-1-oxa-7-aza-spiro[4.5]decane
CID 10004377
(3S,5S,10S)-5-(4-Fluoro-phenyl)-10-[2-methoxy-5-(5-trifluoromethyl-tetrazol-1-yl)-phenyl]-1,8-dioxa-4-aza-spiro[5.5]undecane
CID 44318589

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine;piperidine?
The IUPAC name of [2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine;piperidine (CID 142878727) is [2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine;piperidine.
What is the SMILES notation for [2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine;piperidine?
The canonical SMILES for [2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine;piperidine is C1CCNCC1.NCc1cc(-n2nnnc2C(F)(F)F)ccc1OCCF.
What is the InChIKey of [2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine;piperidine?
The InChIKey is VCRTUIKTTWHFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N5O.C5H11N/c12-3-4-21-9-2-1-8(5-7(9)6-16)20-10(11(13,14)15)17-18-19-20;1-2-4-6-5-3-1/h1-2,5H,3-4,6,16H2;6H,1-5H2.
What are the key properties of [2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine;piperidine?
[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine;piperidine has a molecular weight of 390.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methanamine;piperidine is sourced from PubChem (CID 142878727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).