Negaitve control for BAY-390

Name: Negaitve control for BAY-390 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₇F₄NO₂ — CID 155556859

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACcis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol

SMILESCOc1cc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)ccc1F

InChIInChI=1S/C14H17F4NO2/c1-21-11-8-9(5-6-10(11)15)19-12-4-2-3-7-13(12,20)14(16,17)18/h5-6,8,12,19-20H,2-4,7H2,1H3/t12-,13-/m1/s1

InChIKeyCWRARANSONEPBZ-CHWSQXEVSA-N

MW307.29 g/mol

LogP3.48

Rot. Bonds3

About Negaitve control for BAY-390

Negaitve control for BAY-390 (PubChem CID 155556859) has the molecular formula C₁₄H₁₇F₄NO₂ and a molecular weight of 307.29 g/mol. Its IUPAC name is cis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name	Negaitve control for BAY-390
PubChem CID	155556859
Molecular Formula	C₁₄H₁₇F₄NO₂
Molecular Weight	307.29 g/mol
Exact Mass	307.12
IUPAC Name	cis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol
SMILES	COc1cc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)ccc1F
InChI	InChI=1S/C14H17F4NO2/c1-21-11-8-9(5-6-10(11)15)19-12-4-2-3-7-13(12,20)14(16,17)18/h5-6,8,12,19-20H,2-4,7H2,1H3/t12-,13-/m1/s1
InChIKey	CWRARANSONEPBZ-CHWSQXEVSA-N
XLogP	3.48
TPSA	41.49 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.29
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Negaitve control for BAY-390?

The IUPAC name of Negaitve control for BAY-390 (CID 155556859) is cis-(1R,2R)-2-(4-fluoro-3-methoxyanilino)-1-(trifluoromethyl)cyclohexan-1-ol.

What is the SMILES notation for Negaitve control for BAY-390?

The canonical SMILES for Negaitve control for BAY-390 is COc1cc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)ccc1F.

What is the InChIKey of Negaitve control for BAY-390?

The InChIKey is CWRARANSONEPBZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H17F4NO2/c1-21-11-8-9(5-6-10(11)15)19-12-4-2-3-7-13(12,20)14(16,17)18/h5-6,8,12,19-20H,2-4,7H2,1H3/t12-,13-/m1/s1.

What are the key properties of Negaitve control for BAY-390?

Negaitve control for BAY-390 has a molecular weight of 307.29 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Negaitve control for BAY-390 is sourced from PubChem (CID 155556859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155556859 — identifiers, structure, computed properties (public domain)

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