4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid

C18H24F3NO3 — CID 122030929

IUPAC4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)Oc1ccc(CNC2CCC(C(=O)O)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H24F3NO3/c1-11(2)25-15-8-5-13(16(9-15)18(19,20)21)10-22-14-6-3-12(4-7-14)17(23)24/h5,8-9,11-12,14,22H,3-4,6-7,10H2,1-2H3,(H,23,24)
InChIKeyVWFWDVLSLGBJFD-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.23
Rot. Bonds6

About 4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid

4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 122030929) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID122030929
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)Oc1ccc(CNC2CCC(C(=O)O)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H24F3NO3/c1-11(2)25-15-8-5-13(16(9-15)18(19,20)21)10-22-14-6-3-12(4-7-14)17(23)24/h5,8-9,11-12,14,22H,3-4,6-7,10H2,1-2H3,(H,23,24)
InChIKeyVWFWDVLSLGBJFD-UHFFFAOYSA-N
XLogP4.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509707
4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509745
N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119315072
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509624
1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 75493865
1-amino-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119315076
2-amino-3-methoxy-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 120988650
3-amino-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119768894
4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229628
3-[[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]cyclobutane-1-carboxylic acid
CID 59781801
4-[(2-propan-2-yloxynaphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 166226885
2-amino-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 119315081

Frequently Asked Questions

What is the IUPAC name of 4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid (CID 122030929) is 4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid is CC(C)Oc1ccc(CNC2CCC(C(=O)O)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is VWFWDVLSLGBJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO3/c1-11(2)25-15-8-5-13(16(9-15)18(19,20)21)10-22-14-6-3-12(4-7-14)17(23)24/h5,8-9,11-12,14,22H,3-4,6-7,10H2,1-2H3,(H,23,24).
What are the key properties of 4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid?
4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 359.39 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122030929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).