[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylcarbamic acid

C17H17F3N2O2 — CID 66616629

IUPAC[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(CNCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H17F3N2O2/c18-17(19,20)15-6-4-12(5-7-15)9-21-10-13-2-1-3-14(8-13)11-22-16(23)24/h1-8,21-22H,9-11H2,(H,23,24)
InChIKeyGKHKYVRGHQMILU-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.76
Rot. Bonds6

About [3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylcarbamic acid

[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylcarbamic acid (PubChem CID 66616629) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is [3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylcarbamic acid
PubChem CID66616629
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(CNCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H17F3N2O2/c18-17(19,20)15-6-4-12(5-7-15)9-21-10-13-2-1-3-14(8-13)11-22-16(23)24/h1-8,21-22H,9-11H2,(H,23,24)
InChIKeyGKHKYVRGHQMILU-UHFFFAOYSA-N
XLogP3.76
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylcarbamic acid?
The IUPAC name of [3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylcarbamic acid (CID 66616629) is [3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylcarbamic acid?
The canonical SMILES for [3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylcarbamic acid is O=C(O)NCc1cccc(CNCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylcarbamic acid?
The InChIKey is GKHKYVRGHQMILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c18-17(19,20)15-6-4-12(5-7-15)9-21-10-13-2-1-3-14(8-13)11-22-16(23)24/h1-8,21-22H,9-11H2,(H,23,24).
What are the key properties of [3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylcarbamic acid?
[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylcarbamic acid has a molecular weight of 338.33 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 66616629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).