2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene

C16H15F6N2O2P — CID 88990348

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene
SMILESCOc1ccc(OC)c(P(N)N)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H15F6N2O2P/c1-25-11-3-4-12(26-2)14(27(23)24)13(11)8-5-9(15(17,18)19)7-10(6-8)16(20,21)22/h3-7H,23-24H2,1-2H3
InChIKeyTWEQYQPSBWWIQZ-UHFFFAOYSA-N
MW412.27 g/mol
LogP4.26
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene

2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene (PubChem CID 88990348) has the molecular formula C16H15F6N2O2P and a molecular weight of 412.27 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene
PubChem CID88990348
Molecular FormulaC16H15F6N2O2P
Molecular Weight412.27 g/mol
Exact Mass412.08
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene
SMILESCOc1ccc(OC)c(P(N)N)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H15F6N2O2P/c1-25-11-3-4-12(26-2)14(27(23)24)13(11)8-5-9(15(17,18)19)7-10(6-8)16(20,21)22/h3-7H,23-24H2,1-2H3
InChIKeyTWEQYQPSBWWIQZ-UHFFFAOYSA-N
XLogP4.26
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene (CID 88990348) is 2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene is COc1ccc(OC)c(P(N)N)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene?
The InChIKey is TWEQYQPSBWWIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6N2O2P/c1-25-11-3-4-12(26-2)14(27(23)24)13(11)8-5-9(15(17,18)19)7-10(6-8)16(20,21)22/h3-7H,23-24H2,1-2H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene?
2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene has a molecular weight of 412.27 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-3-diaminophosphanyl-1,4-dimethoxybenzene is sourced from PubChem (CID 88990348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).